N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane

C84H95Cl8N9O14S3 — CID 161002964

IUPACN-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane
SMILESCC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.Cn1c(C(=O)NC(C)(C)CC(N)=O)cc2c(Cl)c(Cl)ccc21.S.S.S
InChIInChI=1S/3C23H24Cl2N2O4.C15H17Cl2N3O2.3H2S/c3*1-12(2)20(23(30)31)14-6-4-13(5-7-14)17(11-28)26-22(29)19-10-15-18(27(19)3)9-8-16(24)21(15)25;1-15(2,7-12(18)21)19-14(22)11-6-8-10(20(11)3)5-4-9(16)13(8)17;;;/h3*4-10,12,17,20,28H,11H2,1-3H3,(H,26,29)(H,30,31);4-6H,7H2,1-3H3,(H2,18,21)(H,19,22);3*1H2/t3*17-,20?;;;;/m111..../s1
InChIKeyTWCXSBYULAVXEC-CNJLCONKSA-N
MW1834.56 g/mol
LogP17.53
Rot. Bonds25

About N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane

N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane (PubChem CID 161002964) has the molecular formula C84H95Cl8N9O14S3 and a molecular weight of 1834.56 g/mol. Its IUPAC name is N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane.

Molecular Properties

Compound NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane
PubChem CID161002964
Molecular FormulaC84H95Cl8N9O14S3
Molecular Weight1834.56 g/mol
Exact Mass1829.37
IUPAC NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane
SMILESCC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.Cn1c(C(=O)NC(C)(C)CC(N)=O)cc2c(Cl)c(Cl)ccc21.S.S.S
InChIInChI=1S/3C23H24Cl2N2O4.C15H17Cl2N3O2.3H2S/c3*1-12(2)20(23(30)31)14-6-4-13(5-7-14)17(11-28)26-22(29)19-10-15-18(27(19)3)9-8-16(24)21(15)25;1-15(2,7-12(18)21)19-14(22)11-6-8-10(20(11)3)5-4-9(16)13(8)17;;;/h3*4-10,12,17,20,28H,11H2,1-3H3,(H,26,29)(H,30,31);4-6H,7H2,1-3H3,(H2,18,21)(H,19,22);3*1H2/t3*17-,20?;;;;/m111..../s1
InChIKeyTWCXSBYULAVXEC-CNJLCONKSA-N
XLogP17.53
TPSA351.80 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001834.56
LogP ≤ 517.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid
CID 130421734
Lithium;4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid;methane;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]pyrrolidin-3-yl]benzoate;methyl 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoate;oxolane;hydroxide
CID 159536031
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]propanoic acid
CID 130417910
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid
CID 130418132
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-3-methylbutanoic acid
CID 130418223
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid
CID 130421691
ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoate
CID 130421693
(2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid
CID 130421696
(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid
CID 130421697
2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid
CID 130421733
2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid
CID 130421835

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane?
The IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane (CID 161002964) is N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane.
What is the SMILES notation for N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane?
The canonical SMILES for N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane is CC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.Cn1c(C(=O)NC(C)(C)CC(N)=O)cc2c(Cl)c(Cl)ccc21.S.S.S.
What is the InChIKey of N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane?
The InChIKey is TWCXSBYULAVXEC-CNJLCONKSA-N. The full InChI is InChI=1S/3C23H24Cl2N2O4.C15H17Cl2N3O2.3H2S/c3*1-12(2)20(23(30)31)14-6-4-13(5-7-14)17(11-28)26-22(29)19-10-15-18(27(19)3)9-8-16(24)21(15)25;1-15(2,7-12(18)21)19-14(22)11-6-8-10(20(11)3)5-4-9(16)13(8)17;;;/h3*4-10,12,17,20,28H,11H2,1-3H3,(H,26,29)(H,30,31);4-6H,7H2,1-3H3,(H2,18,21)(H,19,22);3*1H2/t3*17-,20?;;;;/m111..../s1.
What are the key properties of N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane?
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane has a molecular weight of 1834.56 g/mol, XLogP of 17.53, 25 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-dichloro-1-methylindole-2-carboxamide;tris(2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid);sulfane is sourced from PubChem (CID 161002964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).