N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide

C28H28Cl2N2O2 — CID 86603077

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(C[C@H](O)c2ccc(Cl)cc2)C(=O)c2cc(Cl)cc3cc[nH]c23)cc1
InChIInChI=1S/C28H28Cl2N2O2/c1-28(2,3)21-8-4-18(5-9-21)16-32(17-25(33)19-6-10-22(29)11-7-19)27(34)24-15-23(30)14-20-12-13-31-26(20)24/h4-15,25,31,33H,16-17H2,1-3H3/t25-/m0/s1
InChIKeyPTHXBHSNLDJOEI-VWLOTQADSA-N
MW495.45 g/mol
LogP7.15
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide (PubChem CID 86603077) has the molecular formula C28H28Cl2N2O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide
PubChem CID86603077
Molecular FormulaC28H28Cl2N2O2
Molecular Weight495.45 g/mol
Exact Mass494.15
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(C[C@H](O)c2ccc(Cl)cc2)C(=O)c2cc(Cl)cc3cc[nH]c23)cc1
InChIInChI=1S/C28H28Cl2N2O2/c1-28(2,3)21-8-4-18(5-9-21)16-32(17-25(33)19-6-10-22(29)11-7-19)27(34)24-15-23(30)14-20-12-13-31-26(20)24/h4-15,25,31,33H,16-17H2,1-3H3/t25-/m0/s1
InChIKeyPTHXBHSNLDJOEI-VWLOTQADSA-N
XLogP7.15
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide (CID 86603077) is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide is CC(C)(C)c1ccc(CN(C[C@H](O)c2ccc(Cl)cc2)C(=O)c2cc(Cl)cc3cc[nH]c23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide?
The InChIKey is PTHXBHSNLDJOEI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28Cl2N2O2/c1-28(2,3)21-8-4-18(5-9-21)16-32(17-25(33)19-6-10-22(29)11-7-19)27(34)24-15-23(30)14-20-12-13-31-26(20)24/h4-15,25,31,33H,16-17H2,1-3H3/t25-/m0/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 86603077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).