2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C27H30N2O3 — CID 11604405

IUPAC2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C(c1ccccc1)C1CCCCC1)CC2
InChIInChI=1S/C27H30N2O3/c30-25(31)18-29-23-14-8-7-13-21(23)22-17-28(16-15-24(22)29)27(32)26(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1,3-4,7-10,13-14,20,26H,2,5-6,11-12,15-18H2,(H,30,31)
InChIKeySPYBMCDDJBFNKC-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.97
Rot. Bonds5

About 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11604405) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11604405
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C(c1ccccc1)C1CCCCC1)CC2
InChIInChI=1S/C27H30N2O3/c30-25(31)18-29-23-14-8-7-13-21(23)22-17-28(16-15-24(22)29)27(32)26(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1,3-4,7-10,13-14,20,26H,2,5-6,11-12,15-18H2,(H,30,31)
InChIKeySPYBMCDDJBFNKC-UHFFFAOYSA-N
XLogP4.97
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid with MolForge

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Related Compounds

2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456
2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610221
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 86767494
2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 141226557
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
2-[2-[(4-fluorophenyl)carbamothioyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 87478632
2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 141226558
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
2-cyclopropyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 110406993
2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid
CID 58449984
2-[(3R)-3-benzamido-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812101
2-[3-(3-methylbutanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811578

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11604405) is 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C(c1ccccc1)C1CCCCC1)CC2.
What is the InChIKey of 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is SPYBMCDDJBFNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c30-25(31)18-29-23-14-8-7-13-21(23)22-17-28(16-15-24(22)29)27(32)26(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1,3-4,7-10,13-14,20,26H,2,5-6,11-12,15-18H2,(H,30,31).
What are the key properties of 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 430.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11604405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).