(15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C27H22N2O3 — CID 10454923

IUPAC(15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C27H22N2O3/c30-26(29-14-15-13-28-21-12-6-5-7-16(15)21)24-22-17-8-1-3-10-19(17)23(25(24)27(31)32)20-11-4-2-9-18(20)22/h1-13,22-25,28H,14H2,(H,29,30)(H,31,32)/t22?,23?,24-,25+/m0/s1
InChIKeyCHCLPYDQGGODCZ-ZOOXZOTBSA-N
MW422.48 g/mol
LogP4.39
Rot. Bonds4

About (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

(15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 10454923) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name(15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID10454923
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name(15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C27H22N2O3/c30-26(29-14-15-13-28-21-12-6-5-7-16(15)21)24-22-17-8-1-3-10-19(17)23(25(24)27(31)32)20-11-4-2-9-18(20)22/h1-13,22-25,28H,14H2,(H,29,30)(H,31,32)/t22?,23?,24-,25+/m0/s1
InChIKeyCHCLPYDQGGODCZ-ZOOXZOTBSA-N
XLogP4.39
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid with MolForge

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Related Compounds

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CID 115164587
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CID 110673257
2-(1H-indol-3-yl)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide
CID 24555614
N-(1H-indol-3-ylmethyl)benzenecarbothioamide
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3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
CID 115181305
(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide
CID 110615155
3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 172894794
N-(1H-indol-3-ylmethyl)pyridine-2-carboxamide
CID 110673234
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
1-N-benzyl-2-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109134996
N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 3562962
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113

Frequently Asked Questions

What is the IUPAC name of (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 10454923) is (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is O=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCc1c[nH]c2ccccc12.
What is the InChIKey of (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is CHCLPYDQGGODCZ-ZOOXZOTBSA-N. The full InChI is InChI=1S/C27H22N2O3/c30-26(29-14-15-13-28-21-12-6-5-7-16(15)21)24-22-17-8-1-3-10-19(17)23(25(24)27(31)32)20-11-4-2-9-18(20)22/h1-13,22-25,28H,14H2,(H,29,30)(H,31,32)/t22?,23?,24-,25+/m0/s1.
What are the key properties of (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
(15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 10454923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).