2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole

C27H38N2 — CID 142302612

IUPAC2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole
SMILESC=C/C=C(\C=C(\C)C(C)CC)c1[nH]c2ccc(C3CCN(C)CC3)cc2c1CC
InChIInChI=1S/C27H38N2/c1-7-10-23(17-20(5)19(4)8-2)27-24(9-3)25-18-22(11-12-26(25)28-27)21-13-15-29(6)16-14-21/h7,10-12,17-19,21,28H,1,8-9,13-16H2,2-6H3/b20-17-,23-10+
InChIKeyWYSKXFZCAJEFGQ-DZPQXGQJSA-N
MW390.62 g/mol
LogP7.10
Rot. Bonds7

About 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole

2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole (PubChem CID 142302612) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole.

Molecular Properties

Compound Name2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole
PubChem CID142302612
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC Name2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole
SMILESC=C/C=C(\C=C(\C)C(C)CC)c1[nH]c2ccc(C3CCN(C)CC3)cc2c1CC
InChIInChI=1S/C27H38N2/c1-7-10-23(17-20(5)19(4)8-2)27-24(9-3)25-18-22(11-12-26(25)28-27)21-13-15-29(6)16-14-21/h7,10-12,17-19,21,28H,1,8-9,13-16H2,2-6H3/b20-17-,23-10+
InChIKeyWYSKXFZCAJEFGQ-DZPQXGQJSA-N
XLogP7.10
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 57.10
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

1-[4-[2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 142302558
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
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134343762
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,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-[(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
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-bromo-3-ethyl-1H-indol-5-yl)piperidine-1-carboxylic acid
CID 146575356
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
7-ethyl-8-methyl-6-[5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 145431932
3-ethyl-2-(2-methyl-4-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)-1H-indole
CID 134330051
2-(1-benzofuran-2-yl)-3-ethyl-5-piperidin-4-yl-1H-indole
CID 142594360

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole?
The IUPAC name of 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole (CID 142302612) is 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole.
What is the SMILES notation for 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole?
The canonical SMILES for 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole is C=C/C=C(\C=C(\C)C(C)CC)c1[nH]c2ccc(C3CCN(C)CC3)cc2c1CC.
What is the InChIKey of 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole?
The InChIKey is WYSKXFZCAJEFGQ-DZPQXGQJSA-N. The full InChI is InChI=1S/C27H38N2/c1-7-10-23(17-20(5)19(4)8-2)27-24(9-3)25-18-22(11-12-26(25)28-27)21-13-15-29(6)16-14-21/h7,10-12,17-19,21,28H,1,8-9,13-16H2,2-6H3/b20-17-,23-10+.
What are the key properties of 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole?
2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole has a molecular weight of 390.62 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole is sourced from PubChem (CID 142302612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).