4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide

C25H27N3O — CID 138641428

IUPAC4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide
SMILESC=CC(=C)N(CC1CCCC1)c1cccc(-c2ccc(C(N)=O)c3[nH]ccc23)c1
InChIInChI=1S/C25H27N3O/c1-3-17(2)28(16-18-7-4-5-8-18)20-10-6-9-19(15-20)21-11-12-23(25(26)29)24-22(21)13-14-27-24/h3,6,9-15,18,27H,1-2,4-5,7-8,16H2,(H2,26,29)
InChIKeyTYYHFEAIIDSNHE-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.63
Rot. Bonds7

About 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide

4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide (PubChem CID 138641428) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide
PubChem CID138641428
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide
SMILESC=CC(=C)N(CC1CCCC1)c1cccc(-c2ccc(C(N)=O)c3[nH]ccc23)c1
InChIInChI=1S/C25H27N3O/c1-3-17(2)28(16-18-7-4-5-8-18)20-10-6-9-19(15-20)21-11-12-23(25(26)29)24-22(21)13-14-27-24/h3,6,9-15,18,27H,1-2,4-5,7-8,16H2,(H2,26,29)
InChIKeyTYYHFEAIIDSNHE-UHFFFAOYSA-N
XLogP5.63
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide?
The IUPAC name of 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide (CID 138641428) is 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide?
The canonical SMILES for 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide is C=CC(=C)N(CC1CCCC1)c1cccc(-c2ccc(C(N)=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide?
The InChIKey is TYYHFEAIIDSNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-3-17(2)28(16-18-7-4-5-8-18)20-10-6-9-19(15-20)21-11-12-23(25(26)29)24-22(21)13-14-27-24/h3,6,9-15,18,27H,1-2,4-5,7-8,16H2,(H2,26,29).
What are the key properties of 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide?
4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 138641428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).