3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide

C27H28ClN7O4S — CID 91110837

IUPAC3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(N2C(O)=C3[C@H](NC(=O)c4ccc5c(Cl)c[nH]c5c4)CCCN3S2(=O)=O)cc1
InChIInChI=1S/C27H28ClN7O4S/c1-32(2)16-24-29-11-13-33(24)18-6-8-19(9-7-18)35-27(37)25-22(4-3-12-34(25)40(35,38)39)31-26(36)17-5-10-20-21(28)15-30-23(20)14-17/h5-11,13-15,22,30,37H,3-4,12,16H2,1-2H3,(H,31,36)/t22-/m1/s1
InChIKeyMZHOXKUZVFCHCL-JOCHJYFZSA-N
MW582.09 g/mol
LogP3.75
Rot. Bonds6

About 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide

3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide (PubChem CID 91110837) has the molecular formula C27H28ClN7O4S and a molecular weight of 582.09 g/mol. Its IUPAC name is 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide
PubChem CID91110837
Molecular FormulaC27H28ClN7O4S
Molecular Weight582.09 g/mol
Exact Mass581.16
IUPAC Name3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(N2C(O)=C3[C@H](NC(=O)c4ccc5c(Cl)c[nH]c5c4)CCCN3S2(=O)=O)cc1
InChIInChI=1S/C27H28ClN7O4S/c1-32(2)16-24-29-11-13-33(24)18-6-8-19(9-7-18)35-27(37)25-22(4-3-12-34(25)40(35,38)39)31-26(36)17-5-10-20-21(28)15-30-23(20)14-17/h5-11,13-15,22,30,37H,3-4,12,16H2,1-2H3,(H,31,36)/t22-/m1/s1
InChIKeyMZHOXKUZVFCHCL-JOCHJYFZSA-N
XLogP3.75
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.09
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide with MolForge

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Related Compounds

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3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
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CID 91514049
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CID 90888077
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N-[(7R,7aS)-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-3-chloro-1H-indole-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide?
The IUPAC name of 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide (CID 91110837) is 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide is CN(C)Cc1nccn1-c1ccc(N2C(O)=C3[C@H](NC(=O)c4ccc5c(Cl)c[nH]c5c4)CCCN3S2(=O)=O)cc1.
What is the InChIKey of 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide?
The InChIKey is MZHOXKUZVFCHCL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28ClN7O4S/c1-32(2)16-24-29-11-13-33(24)18-6-8-19(9-7-18)35-27(37)25-22(4-3-12-34(25)40(35,38)39)31-26(36)17-5-10-20-21(28)15-30-23(20)14-17/h5-11,13-15,22,30,37H,3-4,12,16H2,1-2H3,(H,31,36)/t22-/m1/s1.
What are the key properties of 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide?
3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide has a molecular weight of 582.09 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 91110837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).