1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine

C63H63N9O2S — CID 158954584

IUPAC1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine
SMILESCC1=C(c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2C1.Cc1c(-c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H33N5O2S.C29H30N4/c1-24-33(28-12-13-32-27(20-28)14-15-35-32)31-21-29(22-36-34(31)39(24)42(40,41)30-6-4-3-5-7-30)26-10-8-25(9-11-26)23-38-18-16-37(2)17-19-38;1-20-15-28-26(29(20)24-7-8-27-23(16-24)9-10-30-27)17-25(18-31-28)22-5-3-21(4-6-22)19-33-13-11-32(2)12-14-33/h3-15,20-22,35H,16-19,23H2,1-2H3;3-10,16-18,30H,11-15,19H2,1-2H3
InChIKeyJLVRIAYVJBONLP-UHFFFAOYSA-N
MW1010.33 g/mol
LogP11.50
Rot. Bonds10

About 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine

1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine (PubChem CID 158954584) has the molecular formula C63H63N9O2S and a molecular weight of 1010.33 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine
PubChem CID158954584
Molecular FormulaC63H63N9O2S
Molecular Weight1010.33 g/mol
Exact Mass1009.48
IUPAC Name1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine
SMILESCC1=C(c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2C1.Cc1c(-c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H33N5O2S.C29H30N4/c1-24-33(28-12-13-32-27(20-28)14-15-35-32)31-21-29(22-36-34(31)39(24)42(40,41)30-6-4-3-5-7-30)26-10-8-25(9-11-26)23-38-18-16-37(2)17-19-38;1-20-15-28-26(29(20)24-7-8-27-23(16-24)9-10-30-27)17-25(18-31-28)22-5-3-21(4-6-22)19-33-13-11-32(2)12-14-33/h3-15,20-22,35H,16-19,23H2,1-2H3;3-10,16-18,30H,11-15,19H2,1-2H3
InChIKeyJLVRIAYVJBONLP-UHFFFAOYSA-N
XLogP11.50
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.33
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine with MolForge

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Related Compounds

Urmc-099
CID 54764565
4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 71816560
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenylphenyl)-9H-pyrido[2,3-b]indole
CID 72194538
N-[2-[(E)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethenyl]phenyl]methanesulfonamide
CID 72195336
4-(4-benzylphenyl)-6-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-9H-pyrido[2,3-b]indole
CID 72195474
4-(1H-indol-5-yl)-6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridine
CID 127046819
US9814704, Example 30
CID 70225829
4,6-bis[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72195472
US9814704, Example 11
CID 46234012
US10485800, Cmpd ID FV
CID 54765263
US10485800, Cmpd ID FR
CID 54765267
US10485800, Cmpd ID GV
CID 89737612

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine (CID 158954584) is 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine is CC1=C(c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2C1.Cc1c(-c2ccc3[nH]ccc3c2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine?
The InChIKey is JLVRIAYVJBONLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2S.C29H30N4/c1-24-33(28-12-13-32-27(20-28)14-15-35-32)31-21-29(22-36-34(31)39(24)42(40,41)30-6-4-3-5-7-30)26-10-8-25(9-11-26)23-38-18-16-37(2)17-19-38;1-20-15-28-26(29(20)24-7-8-27-23(16-24)9-10-30-27)17-25(18-31-28)22-5-3-21(4-6-22)19-33-13-11-32(2)12-14-33/h3-15,20-22,35H,16-19,23H2,1-2H3;3-10,16-18,30H,11-15,19H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine?
1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine has a molecular weight of 1010.33 g/mol, XLogP of 11.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1H-indol-5-yl)-2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine is sourced from PubChem (CID 158954584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).