N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide

C29H31Cl2N3O — CID 86603119

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide
SMILESCN(CCN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1cc(Cl)cc2cc[nH]c12)c1ccc(Cl)cc1
InChIInChI=1S/C29H31Cl2N3O/c1-29(2,3)22-7-5-20(6-8-22)19-34(16-15-33(4)25-11-9-23(30)10-12-25)28(35)26-18-24(31)17-21-13-14-32-27(21)26/h5-14,17-18,32H,15-16,19H2,1-4H3
InChIKeyWXFCUBHOHFANNP-UHFFFAOYSA-N
MW508.49 g/mol
LogP7.55
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide (PubChem CID 86603119) has the molecular formula C29H31Cl2N3O and a molecular weight of 508.49 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide
PubChem CID86603119
Molecular FormulaC29H31Cl2N3O
Molecular Weight508.49 g/mol
Exact Mass507.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide
SMILESCN(CCN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1cc(Cl)cc2cc[nH]c12)c1ccc(Cl)cc1
InChIInChI=1S/C29H31Cl2N3O/c1-29(2,3)22-7-5-20(6-8-22)19-34(16-15-33(4)25-11-9-23(30)10-12-25)28(35)26-18-24(31)17-21-13-14-32-27(21)26/h5-14,17-18,32H,15-16,19H2,1-4H3
InChIKeyWXFCUBHOHFANNP-UHFFFAOYSA-N
XLogP7.55
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide
CID 86603089
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide
CID 86603077
N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide
CID 86603067
5-chloro-N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-1H-indole-7-carboxamide
CID 90766772
N-[(4-tert-butylphenyl)methyl]-N-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
CID 86603090
N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-1H-indole-7-carboxamide
CID 86603049
5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
CID 90913958
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 24760873
N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
CID 91010489
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)benzamide
CID 68702574
N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 24760410
N-[(4-tert-butylphenyl)methyl]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
CID 86603128

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide (CID 86603119) is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide is CN(CCN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1cc(Cl)cc2cc[nH]c12)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide?
The InChIKey is WXFCUBHOHFANNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O/c1-29(2,3)22-7-5-20(6-8-22)19-34(16-15-33(4)25-11-9-23(30)10-12-25)28(35)26-18-24(31)17-21-13-14-32-27(21)26/h5-14,17-18,32H,15-16,19H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide has a molecular weight of 508.49 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 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-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 86603119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).