N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid

C28H30Cl2N2O2 — CID 69362578

IUPACN-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(CNCCc2ccc(Cl)c(Cl)c2)cc1.O=C(O)c1cccc2cc[nH]c12
InChIInChI=1S/C19H23Cl2N.C9H7NO2/c1-19(2,3)16-7-4-15(5-8-16)13-22-11-10-14-6-9-17(20)18(21)12-14;11-9(12)7-3-1-2-6-4-5-10-8(6)7/h4-9,12,22H,10-11,13H2,1-3H3;1-5,10H,(H,11,12)
InChIKeyBBUXZCOCVXDFQO-UHFFFAOYSA-N
MW497.47 g/mol
LogP7.49
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid

N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid (PubChem CID 69362578) has the molecular formula C28H30Cl2N2O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid
PubChem CID69362578
Molecular FormulaC28H30Cl2N2O2
Molecular Weight497.47 g/mol
Exact Mass496.17
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(CNCCc2ccc(Cl)c(Cl)c2)cc1.O=C(O)c1cccc2cc[nH]c12
InChIInChI=1S/C19H23Cl2N.C9H7NO2/c1-19(2,3)16-7-4-15(5-8-16)13-22-11-10-14-6-9-17(20)18(21)12-14;11-9(12)7-3-1-2-6-4-5-10-8(6)7/h4-9,12,22H,10-11,13H2,1-3H3;1-5,10H,(H,11,12)
InChIKeyBBUXZCOCVXDFQO-UHFFFAOYSA-N
XLogP7.49
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1H-indole-7-carboxylic acid;hydrochloride
CID 67635723
N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 160619672
3-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 69342737
N-[(4-tert-butylphenyl)methyl]-3-(3,4-dichlorophenyl)propanamide
CID 68937415
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]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide
CID 86603067
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide
CID 86603089
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
N-[(4-tert-butylphenyl)methyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-indole-7-carboxamide
CID 69346543
methyl 1H-indole-7-carboxylate;hydrochloride
CID 175318571

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid (CID 69362578) is N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid is CC(C)(C)c1ccc(CNCCc2ccc(Cl)c(Cl)c2)cc1.O=C(O)c1cccc2cc[nH]c12.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid?
The InChIKey is BBUXZCOCVXDFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N.C9H7NO2/c1-19(2,3)16-7-4-15(5-8-16)13-22-11-10-14-6-9-17(20)18(21)12-14;11-9(12)7-3-1-2-6-4-5-10-8(6)7/h4-9,12,22H,10-11,13H2,1-3H3;1-5,10H,(H,11,12).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid?
N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid has a molecular weight of 497.47 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-(3,4-dichlorophenyl)ethanamine;1H-indole-7-carboxylic acid is sourced from PubChem (CID 69362578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).