N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide

C31H42F2N4O — CID 145431858

IUPACN-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C(/C=C\C(=C/C)c1[nH]c2ccc(C3CCN(C(=C)CC(C)(C)O)CC3)cc2c1CC(F)F)CC
InChIInChI=1S/C31H42F2N4O/c1-7-22(9-11-25(8-2)35-21(4)34)30-27(18-29(32)33)26-17-24(10-12-28(26)36-30)23-13-15-37(16-14-23)20(3)19-31(5,6)38/h7,9-12,17,23,29,34,36,38H,3,8,13-16,18-19H2,1-2,4-6H3/b11-9-,22-7+,34-21+,35-25+
InChIKeyJGXGEYHQUQOSRU-SCBJSJGASA-N
MW524.70 g/mol
LogP7.64
Rot. Bonds10

About N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide

N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide (PubChem CID 145431858) has the molecular formula C31H42F2N4O and a molecular weight of 524.70 g/mol. Its IUPAC name is N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide.

Molecular Properties

Compound NameN-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide
PubChem CID145431858
Molecular FormulaC31H42F2N4O
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC NameN-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C(/C=C\C(=C/C)c1[nH]c2ccc(C3CCN(C(=C)CC(C)(C)O)CC3)cc2c1CC(F)F)CC
InChIInChI=1S/C31H42F2N4O/c1-7-22(9-11-25(8-2)35-21(4)34)30-27(18-29(32)33)26-17-24(10-12-28(26)36-30)23-13-15-37(16-14-23)20(3)19-31(5,6)38/h7,9-12,17,23,29,34,36,38H,3,8,13-16,18-19H2,1-2,4-6H3/b11-9-,22-7+,34-21+,35-25+
InChIKeyJGXGEYHQUQOSRU-SCBJSJGASA-N
XLogP7.64
TPSA75.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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
1-[4-[3-(2,2-difluoroethyl)-2-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 142594549
N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide
CID 145432400
1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 145432116
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
2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole
CID 142302612
tert-butyl 4-[3-(2,2-difluoroethyl)-2-(3,4-dimethoxyphenyl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 134230568
4-(2-bromo-3-ethyl-1H-indol-5-yl)piperidine-1-carboxylic acid
CID 146575356
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134343762
1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one
CID 148632611
[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-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole
CID 134241037

Frequently Asked Questions

What is the IUPAC name of N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide?
The IUPAC name of N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide (CID 145431858) is N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide.
What is the SMILES notation for N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide?
The canonical SMILES for N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide is [H]/N=C(C)/N=C(/C=C\C(=C/C)c1[nH]c2ccc(C3CCN(C(=C)CC(C)(C)O)CC3)cc2c1CC(F)F)CC.
What is the InChIKey of N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide?
The InChIKey is JGXGEYHQUQOSRU-SCBJSJGASA-N. The full InChI is InChI=1S/C31H42F2N4O/c1-7-22(9-11-25(8-2)35-21(4)34)30-27(18-29(32)33)26-17-24(10-12-28(26)36-30)23-13-15-37(16-14-23)20(3)19-31(5,6)38/h7,9-12,17,23,29,34,36,38H,3,8,13-16,18-19H2,1-2,4-6H3/b11-9-,22-7+,34-21+,35-25+.
What are the key properties of N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide?
N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide has a molecular weight of 524.70 g/mol, XLogP of 7.64, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,6E)-6-[3-(2,2-difluoroethyl)-5-[1-(4-hydroxy-4-methylpent-1-en-2-yl)piperidin-4-yl]-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide is sourced from PubChem (CID 145431858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).