methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C39H39N3O4 — CID 16666863

IUPACmethyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2C(=O)Cc4ccccc42)CC1)=Cc1ccccc1-3
InChIInChI=1S/C39H39N3O4/c1-46-39(45)28-15-16-32-34(22-28)41-24-29(21-26-11-5-7-13-31(26)37(41)36(32)25-9-3-2-4-10-25)38(44)40-19-17-30(18-20-40)42-33-14-8-6-12-27(33)23-35(42)43/h5-8,11-16,21-22,25,30H,2-4,9-10,17-20,23-24H2,1H3
InChIKeyRUMVHPAFVOTZBT-UHFFFAOYSA-N
MW613.76 g/mol
LogP7.12
Rot. Bonds4

About methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 16666863) has the molecular formula C39H39N3O4 and a molecular weight of 613.76 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID16666863
Molecular FormulaC39H39N3O4
Molecular Weight613.76 g/mol
Exact Mass613.29
IUPAC Namemethyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2C(=O)Cc4ccccc42)CC1)=Cc1ccccc1-3
InChIInChI=1S/C39H39N3O4/c1-46-39(45)28-15-16-32-34(22-28)41-24-29(21-26-11-5-7-13-31(26)37(41)36(32)25-9-3-2-4-10-25)38(44)40-19-17-30(18-20-40)42-33-14-8-6-12-27(33)23-35(42)43/h5-8,11-16,21-22,25,30H,2-4,9-10,17-20,23-24H2,1H3
InChIKeyRUMVHPAFVOTZBT-UHFFFAOYSA-N
XLogP7.12
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 16666863) is methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2C(=O)Cc4ccccc42)CC1)=Cc1ccccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is RUMVHPAFVOTZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O4/c1-46-39(45)28-15-16-32-34(22-28)41-24-29(21-26-11-5-7-13-31(26)37(41)36(32)25-9-3-2-4-10-25)38(44)40-19-17-30(18-20-40)42-33-14-8-6-12-27(33)23-35(42)43/h5-8,11-16,21-22,25,30H,2-4,9-10,17-20,23-24H2,1H3.
What are the key properties of methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 613.76 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-6-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 16666863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).