3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide

C38H47N5O3S — CID 10416862

IUPAC3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide
SMILESCc1nc(C2(NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccoc5)n(CC(=O)N5CCC(N6CCCC6)CC5)c4c3)CCC2)cs1
InChIInChI=1S/C38H47N5O3S/c1-26-39-33(25-47-26)38(15-7-16-38)40-37(45)28-10-11-31-32(22-28)43(23-34(44)42-19-12-30(13-20-42)41-17-5-6-18-41)36(29-14-21-46-24-29)35(31)27-8-3-2-4-9-27/h10-11,14,21-22,24-25,27,30H,2-9,12-13,15-20,23H2,1H3,(H,40,45)
InChIKeyVGCBBUIVDQGTJF-UHFFFAOYSA-N
MW653.89 g/mol
LogP7.61
Rot. Bonds8

About 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide

3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide (PubChem CID 10416862) has the molecular formula C38H47N5O3S and a molecular weight of 653.89 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide
PubChem CID10416862
Molecular FormulaC38H47N5O3S
Molecular Weight653.89 g/mol
Exact Mass653.34
IUPAC Name3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide
SMILESCc1nc(C2(NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccoc5)n(CC(=O)N5CCC(N6CCCC6)CC5)c4c3)CCC2)cs1
InChIInChI=1S/C38H47N5O3S/c1-26-39-33(25-47-26)38(15-7-16-38)40-37(45)28-10-11-31-32(22-28)43(23-34(44)42-19-12-30(13-20-42)41-17-5-6-18-41)36(29-14-21-46-24-29)35(31)27-8-3-2-4-9-27/h10-11,14,21-22,24-25,27,30H,2-9,12-13,15-20,23H2,1H3,(H,40,45)
InChIKeyVGCBBUIVDQGTJF-UHFFFAOYSA-N
XLogP7.61
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.89
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide?
The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide (CID 10416862) is 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide is Cc1nc(C2(NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccoc5)n(CC(=O)N5CCC(N6CCCC6)CC5)c4c3)CCC2)cs1.
What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide?
The InChIKey is VGCBBUIVDQGTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O3S/c1-26-39-33(25-47-26)38(15-7-16-38)40-37(45)28-10-11-31-32(22-28)43(23-34(44)42-19-12-30(13-20-42)41-17-5-6-18-41)36(29-14-21-46-24-29)35(31)27-8-3-2-4-9-27/h10-11,14,21-22,24-25,27,30H,2-9,12-13,15-20,23H2,1H3,(H,40,45).
What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide?
3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide has a molecular weight of 653.89 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(furan-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxamide is sourced from PubChem (CID 10416862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).