N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane

C19H22Cl2N4OS — CID 177140289

IUPACN-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane
SMILESCC.CC(NC(=O)c1cc2ccc(Cl)cc2n1C)c1cnc(SN)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4OS.C2H6/c1-9(11-5-13(19)17(25-20)21-8-11)22-16(24)15-6-10-3-4-12(18)7-14(10)23(15)2;1-2/h3-9H,20H2,1-2H3,(H,22,24);1-2H3
InChIKeyBCCVGUKWIAMJOA-UHFFFAOYSA-N
MW425.39 g/mol
LogP5.36
Rot. Bonds4

About N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane

N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane (PubChem CID 177140289) has the molecular formula C19H22Cl2N4OS and a molecular weight of 425.39 g/mol. Its IUPAC name is N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane
PubChem CID177140289
Molecular FormulaC19H22Cl2N4OS
Molecular Weight425.39 g/mol
Exact Mass424.09
IUPAC NameN-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane
SMILESCC.CC(NC(=O)c1cc2ccc(Cl)cc2n1C)c1cnc(SN)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4OS.C2H6/c1-9(11-5-13(19)17(25-20)21-8-11)22-16(24)15-6-10-3-4-12(18)7-14(10)23(15)2;1-2/h3-9H,20H2,1-2H3,(H,22,24);1-2H3
InChIKeyBCCVGUKWIAMJOA-UHFFFAOYSA-N
XLogP5.36
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.39
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-methyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]indole-2-carboxamide
CID 177140331
6-chloro-N-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-1-methylindole-2-carboxamide
CID 177140177
6-chloro-N-[1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-1-methylindole-2-carboxamide
CID 177140163
N-(1-aminopropan-2-yl)-6-chloro-1-methylindole-2-carboxamide
CID 110833586
6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide
CID 177140014
6-chloro-N-[1-[3-methanimidoyl-4-(methylamino)phenyl]ethyl]-1-methylindole-2-carboxamide
CID 177139948
6-chloro-N-[1-(2-chloro-4-methylsulfonylphenyl)ethyl]-1-methylindole-2-carboxamide
CID 177140120
6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide
CID 177139968
N-[(S)-(4-carbamoylphenyl)-cyclopropylmethyl]-6-chloro-1-methylindole-2-carboxamide
CID 177140237
4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155558291
2-[(6-chloro-1-methylindole-2-carbonyl)amino]acetic acid
CID 110835856
1,6-dimethyl-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]indole-2-carboxamide
CID 177140188

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane?
The IUPAC name of N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane (CID 177140289) is N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane.
What is the SMILES notation for N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane?
The canonical SMILES for N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane is CC.CC(NC(=O)c1cc2ccc(Cl)cc2n1C)c1cnc(SN)c(Cl)c1.
What is the InChIKey of N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane?
The InChIKey is BCCVGUKWIAMJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4OS.C2H6/c1-9(11-5-13(19)17(25-20)21-8-11)22-16(24)15-6-10-3-4-12(18)7-14(10)23(15)2;1-2/h3-9H,20H2,1-2H3,(H,22,24);1-2H3.
What are the key properties of N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane?
N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane has a molecular weight of 425.39 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane is sourced from PubChem (CID 177140289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).