N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide

C30H29ClN4O3 — CID 71550156

IUPACN-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc4c(c3)C(=O)CC3(CN(C)C3)O4)c2c1)c1ccccc1Cl
InChIInChI=1S/C30H29ClN4O3/c1-17(2)27(20-6-4-5-7-23(20)31)32-29(37)19-8-10-24-21(13-19)28(34-33-24)18-9-11-26-22(12-18)25(36)14-30(38-26)15-35(3)16-30/h4-13,17,27H,14-16H2,1-3H3,(H,32,37)(H,33,34)/t27-/m0/s1
InChIKeyROVHATSYGCKVSN-MHZLTWQESA-N
MW529.04 g/mol
LogP5.66
Rot. Bonds5

About N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide

N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide (PubChem CID 71550156) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide
PubChem CID71550156
Molecular FormulaC30H29ClN4O3
Molecular Weight529.04 g/mol
Exact Mass528.19
IUPAC NameN-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc4c(c3)C(=O)CC3(CN(C)C3)O4)c2c1)c1ccccc1Cl
InChIInChI=1S/C30H29ClN4O3/c1-17(2)27(20-6-4-5-7-23(20)31)32-29(37)19-8-10-24-21(13-19)28(34-33-24)18-9-11-26-22(12-18)25(36)14-30(38-26)15-35(3)16-30/h4-13,17,27H,14-16H2,1-3H3,(H,32,37)(H,33,34)/t27-/m0/s1
InChIKeyROVHATSYGCKVSN-MHZLTWQESA-N
XLogP5.66
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide
CID 134562113
N-[1-(2-chlorophenyl)ethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047015
6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 167291047
3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide
CID 86711077
N-[1-(3-chlorophenyl)ethyl]-3-(2,6-dimethyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 127047178
N-[cyclopropyl(phenyl)methyl]-3-(4-methylphenyl)-1H-indazole-5-carboxamide
CID 134567374
N-[1-(3-chlorophenyl)ethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127045929
N-[1-[benzyl(methyl)amino]pentan-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazole-5-carboxamide
CID 123521625
N-[1-(2-chlorophenyl)-2-methylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 136525993
N-[(1R)-1-(3-methoxyphenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
CID 86711054
3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide
CID 123166280
3-(3-fluorophenyl)-N-(5-hydroxy-3-methylpentyl)-1H-indazole-5-carboxamide
CID 175236372

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide (CID 71550156) is N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide is CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc4c(c3)C(=O)CC3(CN(C)C3)O4)c2c1)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide?
The InChIKey is ROVHATSYGCKVSN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-17(2)27(20-6-4-5-7-23(20)31)32-29(37)19-8-10-24-21(13-19)28(34-33-24)18-9-11-26-22(12-18)25(36)14-30(38-26)15-35(3)16-30/h4-13,17,27H,14-16H2,1-3H3,(H,32,37)(H,33,34)/t27-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide?
N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide has a molecular weight of 529.04 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 71550156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).