3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide

C29H29F6N7O — CID 87783540

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide (PubChem CID 87783540) has the molecular formula C29H29F6N7O and a molecular weight of 605.59 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide
• PubChem CID: 87783540
• Molecular Formula: C29H29F6N7O
• Molecular Weight: 605.59 g/mol
• Exact Mass: 605.23
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide
• SMILES: Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2c(C(=O)NC(C3CC3)C3CC3)n(C)c3ccccc23)n1
• InChI: InChI=1S/C29H29F6N7O/c1-40-23-6-4-3-5-21(23)22(25(40)26(43)36-24(17-7-8-17)18-9-10-18)15-42(27-37-39-41(2)38-27)14-16-11-19(28(30,31)32)13-20(12-16)29(33,34)35/h3-6,11-13,17-18,24H,7-10,14-15H2,1-2H3,(H,36,43)
• InChIKey: ALFCKEYXXKKXIH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide (CID 87783540) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2c(C(=O)NC(C3CC3)C3CC3)n(C)c3ccccc23)n1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide?

The InChIKey is ALFCKEYXXKKXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N7O/c1-40-23-6-4-3-5-21(23)22(25(40)26(43)36-24(17-7-8-17)18-9-10-18)15-42(27-37-39-41(2)38-27)14-16-11-19(28(30,31)32)13-20(12-16)29(33,34)35/h3-6,11-13,17-18,24H,7-10,14-15H2,1-2H3,(H,36,43).

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide has a molecular weight of 605.59 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(dicyclopropylmethyl)-1-methylindole-2-carboxamide is sourced from PubChem (CID 87783540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).