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

C29H36N6O3 — CID 71452514

IUPAC7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide
SMILESCCOCCCNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1
InChIInChI=1S/C29H36N6O3/c1-6-38-16-8-15-30-27(36)23-17-20-9-7-10-22(26(20)31-23)32-28(37)33-25-18-24(29(3,4)5)34-35(25)21-13-11-19(2)12-14-21/h7,9-14,17-18,31H,6,8,15-16H2,1-5H3,(H,30,36)(H2,32,33,37)
InChIKeyJGLDTVOUIXAPKU-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.76
Rot. Bonds9

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

7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide (PubChem CID 71452514) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide
PubChem CID71452514
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide
SMILESCCOCCCNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1
InChIInChI=1S/C29H36N6O3/c1-6-38-16-8-15-30-27(36)23-17-20-9-7-10-22(26(20)31-23)32-28(37)33-25-18-24(29(3,4)5)34-35(25)21-13-11-19(2)12-14-21/h7,9-14,17-18,31H,6,8,15-16H2,1-5H3,(H,30,36)(H2,32,33,37)
InChIKeyJGLDTVOUIXAPKU-UHFFFAOYSA-N
XLogP5.76
TPSA113.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide?
The IUPAC name of 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide (CID 71452514) is 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide?
The canonical SMILES for 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide is CCOCCCNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1.
What is the InChIKey of 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide?
The InChIKey is JGLDTVOUIXAPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-6-38-16-8-15-30-27(36)23-17-20-9-7-10-22(26(20)31-23)32-28(37)33-25-18-24(29(3,4)5)34-35(25)21-13-11-19(2)12-14-21/h7,9-14,17-18,31H,6,8,15-16H2,1-5H3,(H,30,36)(H2,32,33,37).
What are the key properties of 7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide?
7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 5.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 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-ethoxypropyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 71452514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).