N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane

C36H50N2O2 — CID 143186567

IUPACN-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane
SMILESC=CC1=C(/C=C\C)CCCn2c1c(C1CCCCC1)c1ccc(C(=O)N(C)C3(C(C)=O)CCCC3)cc12.CCC
InChIInChI=1S/C33H42N2O2.C3H8/c1-5-13-24-16-12-21-35-29-22-26(32(37)34(4)33(23(3)36)19-10-11-20-33)17-18-28(29)30(31(35)27(24)6-2)25-14-8-7-9-15-25;1-3-2/h5-6,13,17-18,22,25H,2,7-12,14-16,19-21H2,1,3-4H3;3H2,1-2H3/b13-5-;
InChIKeyCSQHDIJDWYVZPE-UCHKSFBOSA-N
MW542.81 g/mol
LogP9.39
Rot. Bonds6

About N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane

N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane (PubChem CID 143186567) has the molecular formula C36H50N2O2 and a molecular weight of 542.81 g/mol. Its IUPAC name is N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane.

Molecular Properties

Compound NameN-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane
PubChem CID143186567
Molecular FormulaC36H50N2O2
Molecular Weight542.81 g/mol
Exact Mass542.39
IUPAC NameN-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane
SMILESC=CC1=C(/C=C\C)CCCn2c1c(C1CCCCC1)c1ccc(C(=O)N(C)C3(C(C)=O)CCCC3)cc12.CCC
InChIInChI=1S/C33H42N2O2.C3H8/c1-5-13-24-16-12-21-35-29-22-26(32(37)34(4)33(23(3)36)19-10-11-20-33)17-18-28(29)30(31(35)27(24)6-2)25-14-8-7-9-15-25;1-3-2/h5-6,13,17-18,22,25H,2,7-12,14-16,19-21H2,1,3-4H3;3H2,1-2H3/b13-5-;
InChIKeyCSQHDIJDWYVZPE-UCHKSFBOSA-N
XLogP9.39
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.81
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane with MolForge

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Related Compounds

methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate
CID 58765183
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
1-[(10Z)-11-cyclohexyl-10-ethylidene-9-methylimino-7,8-dihydro-6H-azepino[1,2-a]indol-3-yl]ethenamine
CID 143523410
methyl (E)-3-[4-[[1-[(17-cyclohexyl-5-oxa-10-azatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),3,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
CID 11498191
3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 59664843
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89299626
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid
CID 58765233
13-cyclohexyl-5-[2-[ethenyl(2-methoxyethyl)amino]ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 143093493
13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide
CID 123386490
(E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11599766

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane?
The IUPAC name of N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane (CID 143186567) is N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane.
What is the SMILES notation for N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane?
The canonical SMILES for N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane is C=CC1=C(/C=C\C)CCCn2c1c(C1CCCCC1)c1ccc(C(=O)N(C)C3(C(C)=O)CCCC3)cc12.CCC.
What is the InChIKey of N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane?
The InChIKey is CSQHDIJDWYVZPE-UCHKSFBOSA-N. The full InChI is InChI=1S/C33H42N2O2.C3H8/c1-5-13-24-16-12-21-35-29-22-26(32(37)34(4)33(23(3)36)19-10-11-20-33)17-18-28(29)30(31(35)27(24)6-2)25-14-8-7-9-15-25;1-3-2/h5-6,13,17-18,22,25H,2,7-12,14-16,19-21H2,1,3-4H3;3H2,1-2H3/b13-5-;.
What are the key properties of N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane?
N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane has a molecular weight of 542.81 g/mol, XLogP of 9.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylcyclopentyl)-11-cyclohexyl-10-ethenyl-N-methyl-9-[(Z)-prop-1-enyl]-7,8-dihydro-6H-azepino[1,2-a]indole-3-carboxamide;propane is sourced from PubChem (CID 143186567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).