methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid

C81H80N10O12 — CID 160785583

IUPACmethane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid
SMILESC.C.C.CN(C(=O)Cn1ccc2cc(C(=O)O)ccc21)c1ccccc1.O=C(O)c1ccc2c(ccn2CC(=O)N2CCCC2)c1.O=C(O)c1ccc2c(ccn2Cc2cccnc2)c1.O=C(O)c1ccc2c(ccn2Cc2ccncc2)c1.O=C(O)c1ccc2ccn(Cc3ccncc3)c2c1
InChIInChI=1S/C18H16N2O3.C15H16N2O3.3C15H12N2O2.3CH4/c1-19(15-5-3-2-4-6-15)17(21)12-20-10-9-13-11-14(18(22)23)7-8-16(13)20;18-14(16-6-1-2-7-16)10-17-8-5-11-9-12(15(19)20)3-4-13(11)17;18-15(19)13-1-2-14-12(9-13)5-8-17(14)10-11-3-6-16-7-4-11;18-15(19)13-2-1-12-5-8-17(14(12)9-13)10-11-3-6-16-7-4-11;18-15(19)13-3-4-14-12(8-13)5-7-17(14)10-11-2-1-6-16-9-11;;;/h2-11H,12H2,1H3,(H,22,23);3-5,8-9H,1-2,6-7,10H2,(H,19,20);3*1-9H,10H2,(H,18,19);3*1H4
InChIKeySBDVDEUXOIHVRH-UHFFFAOYSA-N
MW1385.59 g/mol
LogP15.22
Rot. Bonds16

About methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid

methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid (PubChem CID 160785583) has the molecular formula C81H80N10O12 and a molecular weight of 1385.59 g/mol. Its IUPAC name is methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Namemethane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid
PubChem CID160785583
Molecular FormulaC81H80N10O12
Molecular Weight1385.59 g/mol
Exact Mass1384.60
IUPAC Namemethane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid
SMILESC.C.C.CN(C(=O)Cn1ccc2cc(C(=O)O)ccc21)c1ccccc1.O=C(O)c1ccc2c(ccn2CC(=O)N2CCCC2)c1.O=C(O)c1ccc2c(ccn2Cc2cccnc2)c1.O=C(O)c1ccc2c(ccn2Cc2ccncc2)c1.O=C(O)c1ccc2ccn(Cc3ccncc3)c2c1
InChIInChI=1S/C18H16N2O3.C15H16N2O3.3C15H12N2O2.3CH4/c1-19(15-5-3-2-4-6-15)17(21)12-20-10-9-13-11-14(18(22)23)7-8-16(13)20;18-14(16-6-1-2-7-16)10-17-8-5-11-9-12(15(19)20)3-4-13(11)17;18-15(19)13-1-2-14-12(9-13)5-8-17(14)10-11-3-6-16-7-4-11;18-15(19)13-2-1-12-5-8-17(14(12)9-13)10-11-3-6-16-7-4-11;18-15(19)13-3-4-14-12(8-13)5-7-17(14)10-11-2-1-6-16-9-11;;;/h2-11H,12H2,1H3,(H,22,23);3-5,8-9H,1-2,6-7,10H2,(H,19,20);3*1-9H,10H2,(H,18,19);3*1H4
InChIKeySBDVDEUXOIHVRH-UHFFFAOYSA-N
XLogP15.22
TPSA290.44 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.59
LogP ≤ 515.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid (CID 160785583) is methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid is C.C.C.CN(C(=O)Cn1ccc2cc(C(=O)O)ccc21)c1ccccc1.O=C(O)c1ccc2c(ccn2CC(=O)N2CCCC2)c1.O=C(O)c1ccc2c(ccn2Cc2cccnc2)c1.O=C(O)c1ccc2c(ccn2Cc2ccncc2)c1.O=C(O)c1ccc2ccn(Cc3ccncc3)c2c1.
What is the InChIKey of methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?
The InChIKey is SBDVDEUXOIHVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3.C15H16N2O3.3C15H12N2O2.3CH4/c1-19(15-5-3-2-4-6-15)17(21)12-20-10-9-13-11-14(18(22)23)7-8-16(13)20;18-14(16-6-1-2-7-16)10-17-8-5-11-9-12(15(19)20)3-4-13(11)17;18-15(19)13-1-2-14-12(9-13)5-8-17(14)10-11-3-6-16-7-4-11;18-15(19)13-2-1-12-5-8-17(14(12)9-13)10-11-3-6-16-7-4-11;18-15(19)13-3-4-14-12(8-13)5-7-17(14)10-11-2-1-6-16-9-11;;;/h2-11H,12H2,1H3,(H,22,23);3-5,8-9H,1-2,6-7,10H2,(H,19,20);3*1-9H,10H2,(H,18,19);3*1H4.
What are the key properties of methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?
methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid has a molecular weight of 1385.59 g/mol, XLogP of 15.22, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 160785583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).