(3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

C27H22ClNO4 — CID 141445339

IUPAC(3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2c(c3cc(OCc4ccccc4)ccc3n2C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H22ClNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-7,9-11,13,15,19H,8,12,14,16H2,(H,31,32)/t19-/m1/s1
InChIKeyVJUNITDSHOGFPT-LJQANCHMSA-N
MW459.93 g/mol
LogP5.75
Rot. Bonds5

About (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

(3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 141445339) has the molecular formula C27H22ClNO4 and a molecular weight of 459.93 g/mol. Its IUPAC name is (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
PubChem CID141445339
Molecular FormulaC27H22ClNO4
Molecular Weight459.93 g/mol
Exact Mass459.12
IUPAC Name(3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2c(c3cc(OCc4ccccc4)ccc3n2C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H22ClNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-7,9-11,13,15,19H,8,12,14,16H2,(H,31,32)/t19-/m1/s1
InChIKeyVJUNITDSHOGFPT-LJQANCHMSA-N
XLogP5.75
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445345
9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445340
9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid
CID 141445343
9-[[4-(2-carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445334
2-[4-(4-chlorobenzoyl)-7-methoxy-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid;9-(4-chlorobenzoyl)-6-methoxy-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid;1-[9-(4-chlorobenzoyl)-6-methoxy-1,2,3,4-tetrahydrocarbazol-3-yl]ethanone
CID 158712497
1-[9-(4-chlorobenzoyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]ethanone;1-[4-(4-chlorobenzoyl)-7-methoxy-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]propan-2-one;1-[9-(4-chlorobenzoyl)-6-methoxy-1,2,3,4-tetrahydrocarbazol-2-yl]ethanone;1-[9-(4-chlorobenzoyl)-6-methoxy-1,2,3,4-tetrahydrocarbazol-3-yl]ethanone
CID 159626876
benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
CID 154136063
(3S)-1-[3-[(4-chlorophenyl)methoxy]benzoyl]piperidine-3-carboxylic acid
CID 119173769
[4-[(4-chlorophenyl)methoxy]phenyl]-cyclopropylmethanone
CID 6482541
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376

Frequently Asked Questions

What is the IUPAC name of (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (CID 141445339) is (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is O=C(O)[C@@H]1CCc2c(c3cc(OCc4ccccc4)ccc3n2C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is VJUNITDSHOGFPT-LJQANCHMSA-N. The full InChI is InChI=1S/C27H22ClNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-7,9-11,13,15,19H,8,12,14,16H2,(H,31,32)/t19-/m1/s1.
What are the key properties of (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
(3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 459.93 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 141445339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).