(13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one

C32H38N4O6 — CID 177228731

IUPAC(13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
SMILESCc1cccc2c1C13C[C@@H]1CN(C(=O)c1cc4cc(OCCN(C)CCOCCOCCON)ccc4[nH]1)C3=CC2=O
InChIInChI=1S/C32H38N4O6/c1-21-4-3-5-25-28(37)18-29-32(30(21)25)19-23(32)20-36(29)31(38)27-17-22-16-24(6-7-26(22)34-27)41-11-9-35(2)8-10-39-12-13-40-14-15-42-33/h3-7,16-18,23,34H,8-15,19-20,33H2,1-2H3/t23-,32?/m1/s1
InChIKeyUDUXWLOFTSYSFW-IYOGPWPASA-N
MW574.68 g/mol
LogP3.20
Rot. Bonds14

About (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one

(13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one (PubChem CID 177228731) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one.

Molecular Properties

Compound Name(13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
PubChem CID177228731
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Name(13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
SMILESCc1cccc2c1C13C[C@@H]1CN(C(=O)c1cc4cc(OCCN(C)CCOCCOCCON)ccc4[nH]1)C3=CC2=O
InChIInChI=1S/C32H38N4O6/c1-21-4-3-5-25-28(37)18-29-32(30(21)25)19-23(32)20-36(29)31(38)27-17-22-16-24(6-7-26(22)34-27)41-11-9-35(2)8-10-39-12-13-40-14-15-42-33/h3-7,16-18,23,34H,8-15,19-20,33H2,1-2H3/t23-,32?/m1/s1
InChIKeyUDUXWLOFTSYSFW-IYOGPWPASA-N
XLogP3.20
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one?
The IUPAC name of (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one (CID 177228731) is (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one.
What is the SMILES notation for (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one?
The canonical SMILES for (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one is Cc1cccc2c1C13C[C@@H]1CN(C(=O)c1cc4cc(OCCN(C)CCOCCOCCON)ccc4[nH]1)C3=CC2=O.
What is the InChIKey of (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one?
The InChIKey is UDUXWLOFTSYSFW-IYOGPWPASA-N. The full InChI is InChI=1S/C32H38N4O6/c1-21-4-3-5-25-28(37)18-29-32(30(21)25)19-23(32)20-36(29)31(38)27-17-22-16-24(6-7-26(22)34-27)41-11-9-35(2)8-10-39-12-13-40-14-15-42-33/h3-7,16-18,23,34H,8-15,19-20,33H2,1-2H3/t23-,32?/m1/s1.
What are the key properties of (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one?
(13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one has a molecular weight of 574.68 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one is sourced from PubChem (CID 177228731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).