3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide

C27H29N5O2 — CID 21469442

IUPAC3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]cc(CCCCN3CC=C(c4c[nH]c5ccc(C(N)=O)cc45)CC3)c2c1
InChIInChI=1S/C27H29N5O2/c28-26(33)18-4-6-24-21(13-18)20(15-30-24)3-1-2-10-32-11-8-17(9-12-32)23-16-31-25-7-5-19(27(29)34)14-22(23)25/h4-8,13-16,30-31H,1-3,9-12H2,(H2,28,33)(H2,29,34)
InChIKeyXNWSLYSGYYDIJP-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.96
Rot. Bonds8

About 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide

3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide (PubChem CID 21469442) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide
PubChem CID21469442
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]cc(CCCCN3CC=C(c4c[nH]c5ccc(C(N)=O)cc45)CC3)c2c1
InChIInChI=1S/C27H29N5O2/c28-26(33)18-4-6-24-21(13-18)20(15-30-24)3-1-2-10-32-11-8-17(9-12-32)23-16-31-25-7-5-19(27(29)34)14-22(23)25/h4-8,13-16,30-31H,1-3,9-12H2,(H2,28,33)(H2,29,34)
InChIKeyXNWSLYSGYYDIJP-UHFFFAOYSA-N
XLogP3.96
TPSA121.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883250
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
3-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
CID 57302731
3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide
CID 57168776
3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole;hydrochloride
CID 10386307
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-indole;hydrochloride
CID 10089396
(3-bromophenyl)-[3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methanone;(2-bromophenyl)-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methanone;hydrobromide
CID 162070748
2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate
CID 70364316
[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl] N-(2-hydroxyethyl)carbamate
CID 70364403
2-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol
CID 67713328
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
3-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propyl]-1H-indole-5-carboxamide
CID 90468568

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide (CID 21469442) is 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide is NC(=O)c1ccc2[nH]cc(CCCCN3CC=C(c4c[nH]c5ccc(C(N)=O)cc45)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide?
The InChIKey is XNWSLYSGYYDIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c28-26(33)18-4-6-24-21(13-18)20(15-30-24)3-1-2-10-32-11-8-17(9-12-32)23-16-31-25-7-5-19(27(29)34)14-22(23)25/h4-8,13-16,30-31H,1-3,9-12H2,(H2,28,33)(H2,29,34).
What are the key properties of 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide?
3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 21469442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).