1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole

C32H35N3O3S — CID 67760867

IUPAC1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIInChI=1S/C32H35N3O3S/c1-38-32-18-16-27(39(36,37)35-21-19-25-12-7-8-14-31(25)35)22-28(32)29-17-15-26(33-29)23-34-20-9-3-6-13-30(34)24-10-4-2-5-11-24/h2,4-5,7-8,10-12,14-18,22,30,33H,3,6,9,13,19-21,23H2,1H3/t30-/m1/s1
InChIKeyDFVOBVBNDPPPBZ-SSEXGKCCSA-N
MW541.72 g/mol
LogP6.56
Rot. Bonds7

About 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole

1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole (PubChem CID 67760867) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
PubChem CID67760867
Molecular FormulaC32H35N3O3S
Molecular Weight541.72 g/mol
Exact Mass541.24
IUPAC Name1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIInChI=1S/C32H35N3O3S/c1-38-32-18-16-27(39(36,37)35-21-19-25-12-7-8-14-31(25)35)22-28(32)29-17-15-26(33-29)23-34-20-9-3-6-13-30(34)24-10-4-2-5-11-24/h2,4-5,7-8,10-12,14-18,22,30,33H,3,6,9,13,19-21,23H2,1H3/t30-/m1/s1
InChIKeyDFVOBVBNDPPPBZ-SSEXGKCCSA-N
XLogP6.56
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67778968
(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
CID 67618035
(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310446
N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 54506120
N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67779485
N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67760655
4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 67762890
3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 57162050
1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine
CID 22403097
(2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
CID 57064983
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole?
The IUPAC name of 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole (CID 67760867) is 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole?
The canonical SMILES for 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1.
What is the InChIKey of 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole?
The InChIKey is DFVOBVBNDPPPBZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-38-32-18-16-27(39(36,37)35-21-19-25-12-7-8-14-31(25)35)22-28(32)29-17-15-26(33-29)23-34-20-9-3-6-13-30(34)24-10-4-2-5-11-24/h2,4-5,7-8,10-12,14-18,22,30,33H,3,6,9,13,19-21,23H2,1H3/t30-/m1/s1.
What are the key properties of 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole?
1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole has a molecular weight of 541.72 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 67760867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).