N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide

C39H33ClN2O3S — CID 177253774

IUPACN-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)c(CCNS(=O)(=O)c1ccc(C)cc1)c1n2C(c2ccccc2)(c2ccccc2)C=C1c1ccc(Cl)cc1
InChIInChI=1S/C39H33ClN2O3S/c1-27-13-20-33(21-14-27)46(43,44)41-24-23-34-35-25-32(45-2)19-22-37(35)42-38(34)36(28-15-17-31(40)18-16-28)26-39(42,29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-22,25-26,41H,23-24H2,1-2H3
InChIKeyCMBYOOSMDPEIJQ-UHFFFAOYSA-N
MW645.22 g/mol
LogP8.37
Rot. Bonds9

About N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 177253774) has the molecular formula C39H33ClN2O3S and a molecular weight of 645.22 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID177253774
Molecular FormulaC39H33ClN2O3S
Molecular Weight645.22 g/mol
Exact Mass644.19
IUPAC NameN-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)c(CCNS(=O)(=O)c1ccc(C)cc1)c1n2C(c2ccccc2)(c2ccccc2)C=C1c1ccc(Cl)cc1
InChIInChI=1S/C39H33ClN2O3S/c1-27-13-20-33(21-14-27)46(43,44)41-24-23-34-35-25-32(45-2)19-22-37(35)42-38(34)36(28-15-17-31(40)18-16-28)26-39(42,29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-22,25-26,41H,23-24H2,1-2H3
InChIKeyCMBYOOSMDPEIJQ-UHFFFAOYSA-N
XLogP8.37
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.22
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chloro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 110789779
4-chloro-N-[2-(2,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 110601508
N-[(1R)-3-(4-chlorophenyl)-2-iodo-6-methoxy-1-phenylinden-1-yl]-4-methylbenzenesulfonamide
CID 139037135
N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-phenylbenzenesulfonamide
CID 24825401
N-(benzenesulfonyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 166450342
N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethyl]-4-methylbenzenesulfonamide
CID 24825363
4-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113086165
4-chloro-N-[(5-methoxy-1H-indol-3-yl)methyl]benzenesulfonamide
CID 169029431
N-[2-(4-chlorophenyl)-2-(2,4,6-trimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 23649731
N-[2-(6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 110326072
4-ethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3964819
2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide
CID 88571290

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide (CID 177253774) is N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide is COc1ccc2c(c1)c(CCNS(=O)(=O)c1ccc(C)cc1)c1n2C(c2ccccc2)(c2ccccc2)C=C1c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is CMBYOOSMDPEIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClN2O3S/c1-27-13-20-33(21-14-27)46(43,44)41-24-23-34-35-25-32(45-2)19-22-37(35)42-38(34)36(28-15-17-31(40)18-16-28)26-39(42,29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-22,25-26,41H,23-24H2,1-2H3.
What are the key properties of N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 645.22 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)-6-methoxy-1,1-diphenylpyrrolo[1,2-a]indol-4-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177253774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).