(1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one

C149H180N12O12 — CID 161332600

IUPAC(1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one
SMILESCCOC(=O)CC1CN(C(=O)CCCCCCC(=O)/C=C/c2cccnc2)c2ccccc21.CCOC(=O)Cc1cn(CCCCCCCC(=O)/C=C/c2cccnc2)c2ccccc12.Cc1ccc2c(ccn2CCCCCCCC(=O)/C=C/c2cccnc2)c1.Cc1ccc2c(ccn2CCCCCCCC(=O)CCc2cccnc2)c1.[2H]C(C(=O)CCCCCCCn1ccc2cc(C)ccc21)C([2H])c1cccnc1.[2H][C@H](c1cccnc1)[C@@H]([2H])C(=O)CCCCCCCn1ccc2cc(O)ccc21
InChIInChI=1S/C27H32N2O4.C27H32N2O3.2C24H30N2O.C24H28N2O.C23H28N2O2/c1-2-33-27(32)18-22-20-29(25-13-8-7-12-24(22)25)26(31)14-6-4-3-5-11-23(30)16-15-21-10-9-17-28-19-21;1-2-32-27(31)19-23-21-29(26-14-8-7-13-25(23)26)18-9-5-3-4-6-12-24(30)16-15-22-11-10-17-28-20-22;3*1-20-10-13-24-22(18-20)14-17-26(24)16-6-4-2-3-5-9-23(27)12-11-21-8-7-15-25-19-21;26-21(10-9-19-7-6-14-24-18-19)8-4-2-1-3-5-15-25-16-13-20-17-22(27)11-12-23(20)25/h7-10,12-13,15-17,19,22H,2-6,11,14,18,20H2,1H3;7-8,10-11,13-17,20-21H,2-6,9,12,18-19H2,1H3;2*7-8,10,13-15,17-19H,2-6,9,11-12,16H2,1H3;7-8,10-15,17-19H,2-6,9,16H2,1H3;6-7,11-14,16-18,27H,1-5,8-10,15H2/b2*16-15+;;;12-11+;/i;;11D,12D;;;9D,10D/t;;;;;9-,10+/m.....0/s1
InChIKeyVLPSYENVHMSHCV-UTLNADDZSA-N
MW2335.18 g/mol
LogP33.88
Rot. Bonds68

About (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one

(1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one (PubChem CID 161332600) has the molecular formula C149H180N12O12 and a molecular weight of 2335.18 g/mol. Its IUPAC name is (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one.

Molecular Properties

Compound Name(1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one
PubChem CID161332600
Molecular FormulaC149H180N12O12
Molecular Weight2335.18 g/mol
Exact Mass2333.41
IUPAC Name(1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one
SMILESCCOC(=O)CC1CN(C(=O)CCCCCCC(=O)/C=C/c2cccnc2)c2ccccc21.CCOC(=O)Cc1cn(CCCCCCCC(=O)/C=C/c2cccnc2)c2ccccc12.Cc1ccc2c(ccn2CCCCCCCC(=O)/C=C/c2cccnc2)c1.Cc1ccc2c(ccn2CCCCCCCC(=O)CCc2cccnc2)c1.[2H]C(C(=O)CCCCCCCn1ccc2cc(C)ccc21)C([2H])c1cccnc1.[2H][C@H](c1cccnc1)[C@@H]([2H])C(=O)CCCCCCCn1ccc2cc(O)ccc21
InChIInChI=1S/C27H32N2O4.C27H32N2O3.2C24H30N2O.C24H28N2O.C23H28N2O2/c1-2-33-27(32)18-22-20-29(25-13-8-7-12-24(22)25)26(31)14-6-4-3-5-11-23(30)16-15-21-10-9-17-28-19-21;1-2-32-27(31)19-23-21-29(26-14-8-7-13-25(23)26)18-9-5-3-4-6-12-24(30)16-15-22-11-10-17-28-20-22;3*1-20-10-13-24-22(18-20)14-17-26(24)16-6-4-2-3-5-9-23(27)12-11-21-8-7-15-25-19-21;26-21(10-9-19-7-6-14-24-18-19)8-4-2-1-3-5-15-25-16-13-20-17-22(27)11-12-23(20)25/h7-10,12-13,15-17,19,22H,2-6,11,14,18,20H2,1H3;7-8,10-11,13-17,20-21H,2-6,9,12,18-19H2,1H3;2*7-8,10,13-15,17-19H,2-6,9,11-12,16H2,1H3;7-8,10-15,17-19H,2-6,9,16H2,1H3;6-7,11-14,16-18,27H,1-5,8-10,15H2/b2*16-15+;;;12-11+;/i;;11D,12D;;;9D,10D/t;;;;;9-,10+/m.....0/s1
InChIKeyVLPSYENVHMSHCV-UTLNADDZSA-N
XLogP33.88
TPSA297.55 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds68
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002335.18
LogP ≤ 533.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one?
The IUPAC name of (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one (CID 161332600) is (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one.
What is the SMILES notation for (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one?
The canonical SMILES for (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one is CCOC(=O)CC1CN(C(=O)CCCCCCC(=O)/C=C/c2cccnc2)c2ccccc21.CCOC(=O)Cc1cn(CCCCCCCC(=O)/C=C/c2cccnc2)c2ccccc12.Cc1ccc2c(ccn2CCCCCCCC(=O)/C=C/c2cccnc2)c1.Cc1ccc2c(ccn2CCCCCCCC(=O)CCc2cccnc2)c1.[2H]C(C(=O)CCCCCCCn1ccc2cc(C)ccc21)C([2H])c1cccnc1.[2H][C@H](c1cccnc1)[C@@H]([2H])C(=O)CCCCCCCn1ccc2cc(O)ccc21.
What is the InChIKey of (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one?
The InChIKey is VLPSYENVHMSHCV-UTLNADDZSA-N. The full InChI is InChI=1S/C27H32N2O4.C27H32N2O3.2C24H30N2O.C24H28N2O.C23H28N2O2/c1-2-33-27(32)18-22-20-29(25-13-8-7-12-24(22)25)26(31)14-6-4-3-5-11-23(30)16-15-21-10-9-17-28-19-21;1-2-32-27(31)19-23-21-29(26-14-8-7-13-25(23)26)18-9-5-3-4-6-12-24(30)16-15-22-11-10-17-28-20-22;3*1-20-10-13-24-22(18-20)14-17-26(24)16-6-4-2-3-5-9-23(27)12-11-21-8-7-15-25-19-21;26-21(10-9-19-7-6-14-24-18-19)8-4-2-1-3-5-15-25-16-13-20-17-22(27)11-12-23(20)25/h7-10,12-13,15-17,19,22H,2-6,11,14,18,20H2,1H3;7-8,10-11,13-17,20-21H,2-6,9,12,18-19H2,1H3;2*7-8,10,13-15,17-19H,2-6,9,11-12,16H2,1H3;7-8,10-15,17-19H,2-6,9,16H2,1H3;6-7,11-14,16-18,27H,1-5,8-10,15H2/b2*16-15+;;;12-11+;/i;;11D,12D;;;9D,10D/t;;;;;9-,10+/m.....0/s1.
What are the key properties of (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one?
(1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one has a molecular weight of 2335.18 g/mol, XLogP of 33.88, 68 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1,2-dideuterio-10-(5-hydroxyindol-1-yl)-1-pyridin-3-yldecan-3-one;1,2-dideuterio-10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enoyl]-2,3-dihydroindol-3-yl]acetate;ethyl 2-[1-[(E)-8-oxo-10-pyridin-3-yldec-9-enyl]indol-3-yl]acetate;10-(5-methylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-10-(5-methylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one is sourced from PubChem (CID 161332600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).