5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole

C33H35ClN4O6S — CID 140611704

IUPAC5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole
SMILESCOc1ccc(N2CCN(C3(c4cccnc4OC)CN(S(=O)(=O)c4ccc(OC)cc4OC)c4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C33H35ClN4O6S/c1-41-25-10-8-24(9-11-25)36-16-18-37(19-17-36)33(27-6-5-15-35-32(27)44-4)22-38(29-13-7-23(34)20-28(29)33)45(39,40)31-14-12-26(42-2)21-30(31)43-3/h5-15,20-21H,16-19,22H2,1-4H3
InChIKeyMVXHZIVMKOXTPG-UHFFFAOYSA-N
MW651.19 g/mol
LogP5.04
Rot. Bonds9

About 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole

5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole (PubChem CID 140611704) has the molecular formula C33H35ClN4O6S and a molecular weight of 651.19 g/mol. Its IUPAC name is 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole.

Molecular Properties

Compound Name5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole
PubChem CID140611704
Molecular FormulaC33H35ClN4O6S
Molecular Weight651.19 g/mol
Exact Mass650.20
IUPAC Name5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole
SMILESCOc1ccc(N2CCN(C3(c4cccnc4OC)CN(S(=O)(=O)c4ccc(OC)cc4OC)c4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C33H35ClN4O6S/c1-41-25-10-8-24(9-11-25)36-16-18-37(19-17-36)33(27-6-5-15-35-32(27)44-4)22-38(29-13-7-23(34)20-28(29)33)45(39,40)31-14-12-26(42-2)21-30(31)43-3/h5-15,20-21H,16-19,22H2,1-4H3
InChIKeyMVXHZIVMKOXTPG-UHFFFAOYSA-N
XLogP5.04
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.19
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one
CID 51034882
1-[(3S)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-N,N-dimethylpiperazine-2-carboxamide
CID 67043997
3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
CID 140611725
5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-N-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoindole-3-carboxamide
CID 67088449
2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 67088213
3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile
CID 140611734
5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one
CID 68907137
5-chloro-1-(4-chlorophenyl)sulfonyl-3-(2-methoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)indol-2-one
CID 68907053
N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
CID 90421835
3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile
CID 140611755
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile
CID 67195932
3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
CID 140611694

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole?
The IUPAC name of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole (CID 140611704) is 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole.
What is the SMILES notation for 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole?
The canonical SMILES for 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole is COc1ccc(N2CCN(C3(c4cccnc4OC)CN(S(=O)(=O)c4ccc(OC)cc4OC)c4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole?
The InChIKey is MVXHZIVMKOXTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O6S/c1-41-25-10-8-24(9-11-25)36-16-18-37(19-17-36)33(27-6-5-15-35-32(27)44-4)22-38(29-13-7-23(34)20-28(29)33)45(39,40)31-14-12-26(42-2)21-30(31)43-3/h5-15,20-21H,16-19,22H2,1-4H3.
What are the key properties of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole?
5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole has a molecular weight of 651.19 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole is sourced from PubChem (CID 140611704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).