(3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine

C51H52Cl2N10O5S — CID 159271255

IUPAC(3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine
SMILESCC(=O)NC1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CC[C@@H](NC(C)=O)C3)c2cc1C
InChIInChI=1S/C22H22ClN5O.C15H11ClN4.C14H19NO4S/c1-12-6-21-16(8-20(12)25-3)18(17-9-26-10-19(24)22(17)23)11-28(21)15-5-4-14(7-15)27-13(2)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-7-14(8-4-10)20(17,18)19-13-6-5-12(9-13)15-11(2)16/h6,8-11,14-15H,4-5,7,24H2,1-2H3,(H,27,29);3-7,20H,17H2,1H3;3-4,7-8,12-13H,5-6,9H2,1-2H3,(H,15,16)/t14-,15?;;/m1../s1
InChIKeyKXTBKEZSRFATLD-VGXHFGMQSA-N
MW988.01 g/mol
LogP11.11
Rot. Bonds8

About (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine

(3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine (PubChem CID 159271255) has the molecular formula C51H52Cl2N10O5S and a molecular weight of 988.01 g/mol. Its IUPAC name is (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine.

Molecular Properties

Compound Name(3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine
PubChem CID159271255
Molecular FormulaC51H52Cl2N10O5S
Molecular Weight988.01 g/mol
Exact Mass986.32
IUPAC Name(3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine
SMILESCC(=O)NC1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CC[C@@H](NC(C)=O)C3)c2cc1C
InChIInChI=1S/C22H22ClN5O.C15H11ClN4.C14H19NO4S/c1-12-6-21-16(8-20(12)25-3)18(17-9-26-10-19(24)22(17)23)11-28(21)15-5-4-14(7-15)27-13(2)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-7-14(8-4-10)20(17,18)19-13-6-5-12(9-13)15-11(2)16/h6,8-11,14-15H,4-5,7,24H2,1-2H3,(H,27,29);3-7,20H,17H2,1H3;3-4,7-8,12-13H,5-6,9H2,1-2H3,(H,15,16)/t14-,15?;;/m1../s1
InChIKeyKXTBKEZSRFATLD-VGXHFGMQSA-N
XLogP11.11
TPSA208.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.01
LogP ≤ 511.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?
The IUPAC name of (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine (CID 159271255) is (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine.
What is the SMILES notation for (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?
The canonical SMILES for (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine is CC(=O)NC1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CC[C@@H](NC(C)=O)C3)c2cc1C.
What is the InChIKey of (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?
The InChIKey is KXTBKEZSRFATLD-VGXHFGMQSA-N. The full InChI is InChI=1S/C22H22ClN5O.C15H11ClN4.C14H19NO4S/c1-12-6-21-16(8-20(12)25-3)18(17-9-26-10-19(24)22(17)23)11-28(21)15-5-4-14(7-15)27-13(2)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-7-14(8-4-10)20(17,18)19-13-6-5-12(9-13)15-11(2)16/h6,8-11,14-15H,4-5,7,24H2,1-2H3,(H,27,29);3-7,20H,17H2,1H3;3-4,7-8,12-13H,5-6,9H2,1-2H3,(H,15,16)/t14-,15?;;/m1../s1.
What are the key properties of (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?
(3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine has a molecular weight of 988.01 g/mol, XLogP of 11.11, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidocyclopentyl) 4-methylbenzenesulfonate;N-[(1R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentyl]acetamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine is sourced from PubChem (CID 159271255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).