bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide

C51H51Cl3N12O3 — CID 157189622

IUPACbis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
SMILESC[C@@H]1C[C@]1(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cnn(C)c1.C[C@H]1C[C@@]1(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cnn(C)c1.C[C@H]1C[C@@]1(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cnn(C)c1
InChIInChI=1S/3C17H17ClN4O/c3*1-10-7-17(10,12-8-19-22(2)9-12)21-16(23)15-6-11-5-13(18)3-4-14(11)20-15/h3*3-6,8-10,20H,7H2,1-2H3,(H,21,23)/t3*10-,17-/m100/s1
InChIKeyAPNSZNYXMCFORN-LBKOSOESSA-N
MW986.41 g/mol
LogP9.66
Rot. Bonds9

About bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide

bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide (PubChem CID 157189622) has the molecular formula C51H51Cl3N12O3 and a molecular weight of 986.41 g/mol. Its IUPAC name is bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Namebis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
PubChem CID157189622
Molecular FormulaC51H51Cl3N12O3
Molecular Weight986.41 g/mol
Exact Mass984.33
IUPAC Namebis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
SMILESC[C@@H]1C[C@]1(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cnn(C)c1.C[C@H]1C[C@@]1(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cnn(C)c1.C[C@H]1C[C@@]1(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cnn(C)c1
InChIInChI=1S/3C17H17ClN4O/c3*1-10-7-17(10,12-8-19-22(2)9-12)21-16(23)15-6-11-5-13(18)3-4-14(11)20-15/h3*3-6,8-10,20H,7H2,1-2H3,(H,21,23)/t3*10-,17-/m100/s1
InChIKeyAPNSZNYXMCFORN-LBKOSOESSA-N
XLogP9.66
TPSA188.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.41
LogP ≤ 59.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

5-chloro-4-fluoro-N-[(2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 146676660
5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 126714902
5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 126715119
5-chloro-N-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 139299152
(3R,3'R,4'R)-5-chloro-4'-(1,3-diphenylpyrazol-4-yl)-3'-(1H-indole-3-carbonyl)-1'-methyl-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonitrile
CID 118724220
(1'R,2'R,3R)-5-chloro-2'-(1,3-diphenylpyrazol-4-yl)-1'-(1H-indole-3-carbonyl)-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydro-2H-pyrrolizine]-1'-carbonitrile
CID 118724228
5-chloro-N-[1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 118425208
5-chloro-N-[1-(1-ethylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 118425246
5-chloro-N-[(1R,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 126714927
5-chloro-N-[(2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 146676658
5-chloro-7-fluoro-N-[1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 118425277
5-chloro-6-fluoro-N-[1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 118425278

Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide?
The IUPAC name of bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide (CID 157189622) is bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide.
What is the SMILES notation for bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide?
The canonical SMILES for bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide is C[C@@H]1C[C@]1(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cnn(C)c1.C[C@H]1C[C@@]1(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cnn(C)c1.C[C@H]1C[C@@]1(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cnn(C)c1.
What is the InChIKey of bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide?
The InChIKey is APNSZNYXMCFORN-LBKOSOESSA-N. The full InChI is InChI=1S/3C17H17ClN4O/c3*1-10-7-17(10,12-8-19-22(2)9-12)21-16(23)15-6-11-5-13(18)3-4-14(11)20-15/h3*3-6,8-10,20H,7H2,1-2H3,(H,21,23)/t3*10-,17-/m100/s1.
What are the key properties of bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide?
bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide has a molecular weight of 986.41 g/mol, XLogP of 9.66, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-chloro-N-[(1S,2S)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide);5-chloro-N-[(1R,2R)-2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 157189622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).