N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide

C32H28ClN3O3 — CID 130310482

IUPACN-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide
SMILESCc1ccc(CCOc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2NC(=O)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C32H28ClN3O3/c1-21-6-8-22(9-7-21)16-17-39-30-19-25(31(37)34-20-23-10-13-26(33)14-11-23)12-15-28(30)36-32(38)29-18-24-4-2-3-5-27(24)35-29/h2-15,18-19,35H,16-17,20H2,1H3,(H,34,37)(H,36,38)
InChIKeyUBVZWCBQTFRNHF-UHFFFAOYSA-N
MW538.05 g/mol
LogP6.93
Rot. Bonds9

About N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide

N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide (PubChem CID 130310482) has the molecular formula C32H28ClN3O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide
PubChem CID130310482
Molecular FormulaC32H28ClN3O3
Molecular Weight538.05 g/mol
Exact Mass537.18
IUPAC NameN-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide
SMILESCc1ccc(CCOc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2NC(=O)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C32H28ClN3O3/c1-21-6-8-22(9-7-21)16-17-39-30-19-25(31(37)34-20-23-10-13-26(33)14-11-23)12-15-28(30)36-32(38)29-18-24-4-2-3-5-27(24)35-29/h2-15,18-19,35H,16-17,20H2,1H3,(H,34,37)(H,36,38)
InChIKeyUBVZWCBQTFRNHF-UHFFFAOYSA-N
XLogP6.93
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide (CID 130310482) is N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide is Cc1ccc(CCOc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2NC(=O)c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide?
The InChIKey is UBVZWCBQTFRNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O3/c1-21-6-8-22(9-7-21)16-17-39-30-19-25(31(37)34-20-23-10-13-26(33)14-11-23)12-15-28(30)36-32(38)29-18-24-4-2-3-5-27(24)35-29/h2-15,18-19,35H,16-17,20H2,1H3,(H,34,37)(H,36,38).
What are the key properties of N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide?
N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 6.93, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 130310482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).