7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide

C30H29ClN6O2 — CID 71454308

IUPAC7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)Nc4cccc(Cl)c4)[nH]c23)cc1
InChIInChI=1S/C30H29ClN6O2/c1-18-11-13-22(14-12-18)37-26(17-25(36-37)30(2,3)4)35-29(39)34-23-10-5-7-19-15-24(33-27(19)23)28(38)32-21-9-6-8-20(31)16-21/h5-17,33H,1-4H3,(H,32,38)(H2,34,35,39)
InChIKeyDWYCGUDGRAMCRE-UHFFFAOYSA-N
MW541.06 g/mol
LogP7.51
Rot. Bonds5

About 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide

7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide (PubChem CID 71454308) has the molecular formula C30H29ClN6O2 and a molecular weight of 541.06 g/mol. Its IUPAC name is 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide
PubChem CID71454308
Molecular FormulaC30H29ClN6O2
Molecular Weight541.06 g/mol
Exact Mass540.20
IUPAC Name7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)Nc4cccc(Cl)c4)[nH]c23)cc1
InChIInChI=1S/C30H29ClN6O2/c1-18-11-13-22(14-12-18)37-26(17-25(36-37)30(2,3)4)35-29(39)34-23-10-5-7-19-15-24(33-27(19)23)28(38)32-21-9-6-8-20(31)16-21/h5-17,33H,1-4H3,(H,32,38)(H2,34,35,39)
InChIKeyDWYCGUDGRAMCRE-UHFFFAOYSA-N
XLogP7.51
TPSA103.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

7-({[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]carbamoyl}amino)-N-(Propan-2-Yl)-1h-Indole-2-Carboxamide
CID 70678492
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea
CID 71450722
7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide
CID 71452514
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea
CID 71454271
7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-methyl-N-(2-pyridin-2-ylethyl)-1H-indole-2-carboxamide
CID 71457834
7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-methyl-1H-indole-2-carboxamide
CID 71459744
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-chloro-4-(dimethylamino)benzamide
CID 155161115
1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide
CID 155806768
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 55595950
N-(1,3-ditert-butylpyrazol-5-yl)-4-fluoro-1H-indole-2-carboxamide
CID 56435897
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
CID 56563916
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1H-indole-2-carboxamide
CID 112805821

Frequently Asked Questions

What is the IUPAC name of 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide?
The IUPAC name of 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide (CID 71454308) is 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide?
The canonical SMILES for 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)Nc4cccc(Cl)c4)[nH]c23)cc1.
What is the InChIKey of 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide?
The InChIKey is DWYCGUDGRAMCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2/c1-18-11-13-22(14-12-18)37-26(17-25(36-37)30(2,3)4)35-29(39)34-23-10-5-7-19-15-24(33-27(19)23)28(38)32-21-9-6-8-20(31)16-21/h5-17,33H,1-4H3,(H,32,38)(H2,34,35,39).
What are the key properties of 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide?
7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide has a molecular weight of 541.06 g/mol, XLogP of 7.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 71454308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).