N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C30H39Cl2N5O4S — CID 143861487

IUPACN-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCCN(CCN(C)S(=O)(=O)c1ccc(Cl)cc1Cl)C1CN(C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1
InChIInChI=1S/C30H39Cl2N5O4S/c1-6-13-36(15-14-35(5)42(40,41)26-12-11-21(31)17-23(26)32)22-18-37(19-22)29(39)27(30(2,3)4)34-28(38)25-16-20-9-7-8-10-24(20)33-25/h7-12,16-17,22,27,33H,6,13-15,18-19H2,1-5H3,(H,34,38)/t27-/m1/s1
InChIKeyRZCJSJZKWKINGY-HHHXNRCGSA-N
MW636.65 g/mol
LogP4.86
Rot. Bonds11

About N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 143861487) has the molecular formula C30H39Cl2N5O4S and a molecular weight of 636.65 g/mol. Its IUPAC name is N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID143861487
Molecular FormulaC30H39Cl2N5O4S
Molecular Weight636.65 g/mol
Exact Mass635.21
IUPAC NameN-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCCN(CCN(C)S(=O)(=O)c1ccc(Cl)cc1Cl)C1CN(C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1
InChIInChI=1S/C30H39Cl2N5O4S/c1-6-13-36(15-14-35(5)42(40,41)26-12-11-21(31)17-23(26)32)22-18-37(19-22)29(39)27(30(2,3)4)34-28(38)25-16-20-9-7-8-10-24(20)33-25/h7-12,16-17,22,27,33H,6,13-15,18-19H2,1-5H3,(H,34,38)/t27-/m1/s1
InChIKeyRZCJSJZKWKINGY-HHHXNRCGSA-N
XLogP4.86
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.65
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4S)-1-(2-chlorophenyl)sulfonyl-3-[[(3S)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-5-methyl-1H-indole-2-carboxamide
CID 156011926
N-[(3S,4S)-1-(2-chlorophenyl)sulfonyl-3-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]piperidin-4-yl]-5-methyl-1H-indole-2-carboxamide
CID 156016416
N-(2-amino-1-methyl-2-oxo-ethyl)-3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxamide
CID 3010610
5-chloro-N-[2-[[4-(2-sulfamoylphenyl)benzoyl]amino]ethyl]-1H-indole-2-carboxamide
CID 44392894
N-[1-(2-amino-2-oxo-ethyl)azetidin-3-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 155516749
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-methylsulfonylazetidin-3-yl)-1H-indole-2-carboxamide
CID 155525630
4-[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 164610800
CID 168273832
CID 168273832
N-[2-(2-amino-2-oxo-ethyl)-2-azaspiro[3.3]heptan-6-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 168292450
N-(2-azaspiro[3.3]heptan-6-yl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 168293833
3-[(4-Chlorophenyl)sulfanyl]-N-[2-(diethylamino)ethyl]-1H-indole-2-carboxamide
CID 16016788
3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide
CID 22513695

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 143861487) is N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CCCN(CCN(C)S(=O)(=O)c1ccc(Cl)cc1Cl)C1CN(C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1.
What is the InChIKey of N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is RZCJSJZKWKINGY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H39Cl2N5O4S/c1-6-13-36(15-14-35(5)42(40,41)26-12-11-21(31)17-23(26)32)22-18-37(19-22)29(39)27(30(2,3)4)34-28(38)25-16-20-9-7-8-10-24(20)33-25/h7-12,16-17,22,27,33H,6,13-15,18-19H2,1-5H3,(H,34,38)/t27-/m1/s1.
What are the key properties of N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 636.65 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethyl-propylamino]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 143861487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).