N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide

C37H42N10O2 — CID 45281094

IUPACN-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCN(CCCn3cnc(C(=O)Nc4ccc(C)c(C)c4)n3)Cc3ccc4[nH]ccc4c3)n2)cc1C
InChIInChI=1S/C37H42N10O2/c1-25-7-10-31(19-27(25)3)41-36(48)34-39-23-46(43-34)17-5-15-45(22-29-9-12-33-30(21-29)13-14-38-33)16-6-18-47-24-40-35(44-47)37(49)42-32-11-8-26(2)28(4)20-32/h7-14,19-21,23-24,38H,5-6,15-18,22H2,1-4H3,(H,41,48)(H,42,49)
InChIKeyYVZOMXLCKXYVEA-UHFFFAOYSA-N
MW658.81 g/mol
LogP6.07
Rot. Bonds14

About N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281094) has the molecular formula C37H42N10O2 and a molecular weight of 658.81 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281094
Molecular FormulaC37H42N10O2
Molecular Weight658.81 g/mol
Exact Mass658.35
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCN(CCCn3cnc(C(=O)Nc4ccc(C)c(C)c4)n3)Cc3ccc4[nH]ccc4c3)n2)cc1C
InChIInChI=1S/C37H42N10O2/c1-25-7-10-31(19-27(25)3)41-36(48)34-39-23-46(43-34)17-5-15-45(22-29-9-12-33-30(21-29)13-14-38-33)16-6-18-47-24-40-35(44-47)37(49)42-32-11-8-26(2)28(4)20-32/h7-14,19-21,23-24,38H,5-6,15-18,22H2,1-4H3,(H,41,48)(H,42,49)
InChIKeyYVZOMXLCKXYVEA-UHFFFAOYSA-N
XLogP6.07
TPSA138.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide (CID 45281094) is N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCN(CCCn3cnc(C(=O)Nc4ccc(C)c(C)c4)n3)Cc3ccc4[nH]ccc4c3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is YVZOMXLCKXYVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N10O2/c1-25-7-10-31(19-27(25)3)41-36(48)34-39-23-46(43-34)17-5-15-45(22-29-9-12-33-30(21-29)13-14-38-33)16-6-18-47-24-40-35(44-47)37(49)42-32-11-8-26(2)28(4)20-32/h7-14,19-21,23-24,38H,5-6,15-18,22H2,1-4H3,(H,41,48)(H,42,49).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 658.81 g/mol, XLogP of 6.07, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).