N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide

C25H27N5O2S — CID 162743412

IUPACN-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide
SMILESCn1cc(C(CN(CC#N)S(=O)(=O)c2ccc3cc[nH]c3c2)N2CCCC2)c2ccccc21
InChIInChI=1S/C25H27N5O2S/c1-28-17-22(21-6-2-3-7-24(21)28)25(29-13-4-5-14-29)18-30(15-11-26)33(31,32)20-9-8-19-10-12-27-23(19)16-20/h2-3,6-10,12,16-17,25,27H,4-5,13-15,18H2,1H3
InChIKeyOBHSOEJPVPQGKD-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.01
Rot. Bonds7

About N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide

N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide (PubChem CID 162743412) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide
PubChem CID162743412
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide
SMILESCn1cc(C(CN(CC#N)S(=O)(=O)c2ccc3cc[nH]c3c2)N2CCCC2)c2ccccc21
InChIInChI=1S/C25H27N5O2S/c1-28-17-22(21-6-2-3-7-24(21)28)25(29-13-4-5-14-29)18-30(15-11-26)33(31,32)20-9-8-19-10-12-27-23(19)16-20/h2-3,6-10,12,16-17,25,27H,4-5,13-15,18H2,1H3
InChIKeyOBHSOEJPVPQGKD-UHFFFAOYSA-N
XLogP4.01
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(azetidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 170162701
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 167001565
benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine
CID 162743410
N-[(2R)-2-[(3R)-3-methoxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 162743399
N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 170161725
N-[2-(methylamino)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 162743480
N-[2-(1-methylindol-3-yl)-2-[methyl(propyl)amino]ethyl]-1H-indole-6-sulfonamide
CID 170274125
2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanol
CID 116860335
N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine
CID 162743476
(3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol
CID 162743457
N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine
CID 162743477
N-[2-anilino-2-(1-methylindol-3-yl)ethyl]-2-[4-[[[2-(1H-indol-6-ylsulfonylamino)-1-(1-methylindol-3-yl)ethyl]amino]methyl]phenyl]-1H-indole-6-sulfonamide
CID 162743393

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide?
The IUPAC name of N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide (CID 162743412) is N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide is Cn1cc(C(CN(CC#N)S(=O)(=O)c2ccc3cc[nH]c3c2)N2CCCC2)c2ccccc21.
What is the InChIKey of N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide?
The InChIKey is OBHSOEJPVPQGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-28-17-22(21-6-2-3-7-24(21)28)25(29-13-4-5-14-29)18-30(15-11-26)33(31,32)20-9-8-19-10-12-27-23(19)16-20/h2-3,6-10,12,16-17,25,27H,4-5,13-15,18H2,1H3.
What are the key properties of N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide?
N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide has a molecular weight of 461.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide is sourced from PubChem (CID 162743412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).