1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine

C21H21N5O2S — CID 58394971

IUPAC1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCC2=C(C1)N=CC2
InChIInChI=1S/C21H21N5O2S/c22-18-13-24-21-17(9-11-26(21)29(27,28)16-4-2-1-3-5-16)20(18)25-15-7-6-14-8-10-23-19(14)12-15/h1-5,9-11,13,15H,6-8,12,22H2,(H,24,25)
InChIKeyYOYTXQMQRQYUSN-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.55
Rot. Bonds4

About 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine

1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine (PubChem CID 58394971) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
PubChem CID58394971
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCC2=C(C1)N=CC2
InChIInChI=1S/C21H21N5O2S/c22-18-13-24-21-17(9-11-26(21)29(27,28)16-4-2-1-3-5-16)20(18)25-15-7-6-14-8-10-23-19(14)12-15/h1-5,9-11,13,15H,6-8,12,22H2,(H,24,25)
InChIKeyYOYTXQMQRQYUSN-UHFFFAOYSA-N
XLogP3.55
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 67346810
1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 71212600
methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404
1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
CID 160695972
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 131730634
tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
tert-butyl N-[3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67345228
N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
CID 170206885
(6R)-6-[[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonitrile
CID 166591608
tert-butyl N-[1-[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 123553675
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine?
The IUPAC name of 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine (CID 58394971) is 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine?
The canonical SMILES for 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine is Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCC2=C(C1)N=CC2.
What is the InChIKey of 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine?
The InChIKey is YOYTXQMQRQYUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c22-18-13-24-21-17(9-11-26(21)29(27,28)16-4-2-1-3-5-16)20(18)25-15-7-6-14-8-10-23-19(14)12-15/h1-5,9-11,13,15H,6-8,12,22H2,(H,24,25).
What are the key properties of 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine?
1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine has a molecular weight of 407.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine is sourced from PubChem (CID 58394971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).