(2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide

C28H36ClN3O4S — CID 143206427

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide
SMILESCC(C)CC[C@H](C(N)=O)N(Cc1ccc2c(c1)CCN2C(=O)C1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O4S/c1-19(2)7-13-26(27(30)33)32(37(35,36)24-11-9-23(29)10-12-24)18-20-8-14-25-22(17-20)15-16-31(25)28(34)21-5-3-4-6-21/h8-12,14,17,19,21,26H,3-7,13,15-16,18H2,1-2H3,(H2,30,33)/t26-/m1/s1
InChIKeyBLKOUGPQSVVWJN-AREMUKBSSA-N
MW546.13 g/mol
LogP4.90
Rot. Bonds10

About (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide

(2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide (PubChem CID 143206427) has the molecular formula C28H36ClN3O4S and a molecular weight of 546.13 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide
PubChem CID143206427
Molecular FormulaC28H36ClN3O4S
Molecular Weight546.13 g/mol
Exact Mass545.21
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide
SMILESCC(C)CC[C@H](C(N)=O)N(Cc1ccc2c(c1)CCN2C(=O)C1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O4S/c1-19(2)7-13-26(27(30)33)32(37(35,36)24-11-9-23(29)10-12-24)18-20-8-14-25-22(17-20)15-16-31(25)28(34)21-5-3-4-6-21/h8-12,14,17,19,21,26H,3-7,13,15-16,18H2,1-2H3,(H2,30,33)/t26-/m1/s1
InChIKeyBLKOUGPQSVVWJN-AREMUKBSSA-N
XLogP4.90
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.13
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide (CID 143206427) is (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide is CC(C)CC[C@H](C(N)=O)N(Cc1ccc2c(c1)CCN2C(=O)C1CCCC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide?
The InChIKey is BLKOUGPQSVVWJN-AREMUKBSSA-N. The full InChI is InChI=1S/C28H36ClN3O4S/c1-19(2)7-13-26(27(30)33)32(37(35,36)24-11-9-23(29)10-12-24)18-20-8-14-25-22(17-20)15-16-31(25)28(34)21-5-3-4-6-21/h8-12,14,17,19,21,26H,3-7,13,15-16,18H2,1-2H3,(H2,30,33)/t26-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide?
(2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide has a molecular weight of 546.13 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-(cyclopentanecarbonyl)-2,3-dihydroindol-5-yl]methyl]amino]-5-methylhexanamide is sourced from PubChem (CID 143206427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).