1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide

C30H32ClN3O2S — CID 2064429

IUPAC1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
SMILESCc1sc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIInChI=1S/C30H32ClN3O2S/c1-19-26(22-8-13-25-21(18-22)14-17-34(25)27(35)20-6-3-2-4-7-20)32-29(37-19)33-28(36)30(15-5-16-30)23-9-11-24(31)12-10-23/h8-13,18,20H,2-7,14-17H2,1H3,(H,32,33,36)
InChIKeyJVWPJCZYMZMFBP-UHFFFAOYSA-N
MW534.13 g/mol
LogP7.30
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide

1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 2064429) has the molecular formula C30H32ClN3O2S and a molecular weight of 534.13 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID2064429
Molecular FormulaC30H32ClN3O2S
Molecular Weight534.13 g/mol
Exact Mass533.19
IUPAC Name1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
SMILESCc1sc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIInChI=1S/C30H32ClN3O2S/c1-19-26(22-8-13-25-21(18-22)14-17-34(25)27(35)20-6-3-2-4-7-20)32-29(37-19)33-28(36)30(15-5-16-30)23-9-11-24(31)12-10-23/h8-13,18,20H,2-7,14-17H2,1H3,(H,32,33,36)
InChIKeyJVWPJCZYMZMFBP-UHFFFAOYSA-N
XLogP7.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.13
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide (CID 2064429) is 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide is Cc1sc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is JVWPJCZYMZMFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2S/c1-19-26(22-8-13-25-21(18-22)14-17-34(25)27(35)20-6-3-2-4-7-20)32-29(37-19)33-28(36)30(15-5-16-30)23-9-11-24(31)12-10-23/h8-13,18,20H,2-7,14-17H2,1H3,(H,32,33,36).
What are the key properties of 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 534.13 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 2064429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).