4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one

C40H43N3O3 — CID 174577191

IUPAC4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
SMILESCCN(c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccc(C4=CC=CC=CN4)c32)c(OC)c1)C1CCCCC1
InChIInChI=1S/C40H43N3O3/c1-5-42-27(3)37(31-18-12-13-22-35(31)42)40(33-24-23-29(26-36(33)45-4)43(6-2)28-16-9-7-10-17-28)38-30(34-21-11-8-14-25-41-34)19-15-20-32(38)39(44)46-40/h8,11-15,18-26,28,41H,5-7,9-10,16-17H2,1-4H3
InChIKeyAOSBYHTZQSOIRE-UHFFFAOYSA-N
MW613.80 g/mol
LogP8.61
Rot. Bonds8

About 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one

4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one (PubChem CID 174577191) has the molecular formula C40H43N3O3 and a molecular weight of 613.80 g/mol. Its IUPAC name is 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
PubChem CID174577191
Molecular FormulaC40H43N3O3
Molecular Weight613.80 g/mol
Exact Mass613.33
IUPAC Name4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
SMILESCCN(c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccc(C4=CC=CC=CN4)c32)c(OC)c1)C1CCCCC1
InChIInChI=1S/C40H43N3O3/c1-5-42-27(3)37(31-18-12-13-22-35(31)42)40(33-24-23-29(26-36(33)45-4)43(6-2)28-16-9-7-10-17-28)38-30(34-21-11-8-14-25-41-34)19-15-20-32(38)39(44)46-40/h8,11-15,18-26,28,41H,5-7,9-10,16-17H2,1-4H3
InChIKeyAOSBYHTZQSOIRE-UHFFFAOYSA-N
XLogP8.61
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one
CID 112170
2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074807
Furo[3,4-b]pyridin-5(7H)-one, 7-[4-(diethylamino)-2-(hexyloxy)phenyl]-7-(1-ethyl-2-methyl-1H-indol-3-yl)-
CID 14177719
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71075689
(9-Ethyl-7-methoxycarbazol-3-yl)-(4-methylnaphthalen-1-yl)methanone
CID 145986734
2-[4-[[5-[[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53389229
2-[4-[[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53389241
2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 53470382
2-[4-[[5-[(2,4-Dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074711
2-[4-[[5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074872

Frequently Asked Questions

What is the IUPAC name of 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one (CID 174577191) is 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one is CCN(c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccc(C4=CC=CC=CN4)c32)c(OC)c1)C1CCCCC1.
What is the InChIKey of 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one?
The InChIKey is AOSBYHTZQSOIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O3/c1-5-42-27(3)37(31-18-12-13-22-35(31)42)40(33-24-23-29(26-36(33)45-4)43(6-2)28-16-9-7-10-17-28)38-30(34-21-11-8-14-25-41-34)19-15-20-32(38)39(44)46-40/h8,11-15,18-26,28,41H,5-7,9-10,16-17H2,1-4H3.
What are the key properties of 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one?
4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 613.80 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-azepin-2-yl)-3-[4-[cyclohexyl(ethyl)amino]-2-methoxyphenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 174577191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).