5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole

C31H44N2 — CID 142302432

IUPAC5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole
SMILESC=C(C)/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(CC4CCCC4)CC3)cc2c1C(C)C
InChIInChI=1S/C31H44N2/c1-21(2)17-27(18-22(3)4)31-30(23(5)6)28-19-26(11-12-29(28)32-31)25-13-15-33(16-14-25)20-24-9-7-8-10-24/h11-12,17-19,23-25,32H,1,7-10,13-16,20H2,2-6H3/b27-17+
InChIKeySIFZOVWHIBHXJX-WPWMEQJKSA-N
MW444.71 g/mol
LogP8.59
Rot. Bonds7

About 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole

5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole (PubChem CID 142302432) has the molecular formula C31H44N2 and a molecular weight of 444.71 g/mol. Its IUPAC name is 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole
PubChem CID142302432
Molecular FormulaC31H44N2
Molecular Weight444.71 g/mol
Exact Mass444.35
IUPAC Name5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole
SMILESC=C(C)/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(CC4CCCC4)CC3)cc2c1C(C)C
InChIInChI=1S/C31H44N2/c1-21(2)17-27(18-22(3)4)31-30(23(5)6)28-19-26(11-12-29(28)32-31)25-13-15-33(16-14-25)20-24-9-7-8-10-24/h11-12,17-19,23-25,32H,1,7-10,13-16,20H2,2-6H3/b27-17+
InChIKeySIFZOVWHIBHXJX-WPWMEQJKSA-N
XLogP8.59
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine
CID 142302316
acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole
CID 142302336
[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone
CID 142302417
2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole
CID 134343761
[4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 142302550
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134343762
3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one
CID 142302510
N,N-dimethyl-2-[4-[3-propan-2-yl-2-[(3E,5Z)-2,3,6,7-tetramethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 142302384
2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 134343693
acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine
CID 142302471
N'-methyl-N-[(4Z,6E)-6-[5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide
CID 145432316
2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide
CID 145432088

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole?
The IUPAC name of 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole (CID 142302432) is 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole.
What is the SMILES notation for 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole?
The canonical SMILES for 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole is C=C(C)/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(CC4CCCC4)CC3)cc2c1C(C)C.
What is the InChIKey of 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole?
The InChIKey is SIFZOVWHIBHXJX-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H44N2/c1-21(2)17-27(18-22(3)4)31-30(23(5)6)28-19-26(11-12-29(28)32-31)25-13-15-33(16-14-25)20-24-9-7-8-10-24/h11-12,17-19,23-25,32H,1,7-10,13-16,20H2,2-6H3/b27-17+.
What are the key properties of 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole?
5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole has a molecular weight of 444.71 g/mol, XLogP of 8.59, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole is sourced from PubChem (CID 142302432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).