N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide

C32H31N3O — CID 22522083

IUPACN-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIInChI=1S/C32H31N3O/c36-32(33-20-19-26-22-34-29-13-8-7-12-28(26)29)24-15-17-27(18-16-24)35-30-14-6-2-5-11-25(30)21-31(35)23-9-3-1-4-10-23/h1,3-4,7-10,12-13,15-18,21-22,34H,2,5-6,11,14,19-20H2,(H,33,36)
InChIKeyYUJDVAOTOBQTGA-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.87
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide

N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide (PubChem CID 22522083) has the molecular formula C32H31N3O and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
PubChem CID22522083
Molecular FormulaC32H31N3O
Molecular Weight473.62 g/mol
Exact Mass473.25
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIInChI=1S/C32H31N3O/c36-32(33-20-19-26-22-34-29-13-8-7-12-28(26)29)24-15-17-27(18-16-24)35-30-14-6-2-5-11-25(30)21-31(35)23-9-3-1-4-10-23/h1,3-4,7-10,12-13,15-18,21-22,34H,2,5-6,11,14,19-20H2,(H,33,36)
InChIKeyYUJDVAOTOBQTGA-UHFFFAOYSA-N
XLogP6.87
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27644488
2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclohexene-1-carboxylic acid
CID 53270372
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043503
1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-6-oxopyridine-3-carboxamide
CID 91955063
4-[4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]butanoic acid
CID 59214556
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766514
N-[2-(1H-indol-3-yl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50784758
N-[2-(1H-indol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 18532713
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]benzamide
CID 4144351
6-(cyclohexylamino)-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 109152401
6-(cycloheptylamino)-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 109159738

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide (CID 22522083) is N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide is O=C(NCCc1c[nH]c2ccccc12)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?
The InChIKey is YUJDVAOTOBQTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O/c36-32(33-20-19-26-22-34-29-13-8-7-12-28(26)29)24-15-17-27(18-16-24)35-30-14-6-2-5-11-25(30)21-31(35)23-9-3-1-4-10-23/h1,3-4,7-10,12-13,15-18,21-22,34H,2,5-6,11,14,19-20H2,(H,33,36).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide?
N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide has a molecular weight of 473.62 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide is sourced from PubChem (CID 22522083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).