N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide

C30H33ClN2O2 — CID 171845438

IUPACN-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
SMILESCc1c(Cc2cccc(O)c2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2n1C
InChIInChI=1S/C30H33ClN2O2/c1-18(20-10-13-23(14-11-20)30(3,4)5)32-29(35)22-12-15-24-25(19(2)33(6)26(24)17-22)16-21-8-7-9-27(34)28(21)31/h7-15,17-18,34H,16H2,1-6H3,(H,32,35)/t18-/m0/s1
InChIKeyQAUXFUBXSVBFAH-SFHVURJKSA-N
MW489.06 g/mol
LogP7.23
Rot. Bonds5

About N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide (PubChem CID 171845438) has the molecular formula C30H33ClN2O2 and a molecular weight of 489.06 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
PubChem CID171845438
Molecular FormulaC30H33ClN2O2
Molecular Weight489.06 g/mol
Exact Mass488.22
IUPAC NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
SMILESCc1c(Cc2cccc(O)c2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2n1C
InChIInChI=1S/C30H33ClN2O2/c1-18(20-10-13-23(14-11-20)30(3,4)5)32-29(35)22-12-15-24-25(19(2)33(6)26(24)17-22)16-21-8-7-9-27(34)28(21)31/h7-15,17-18,34H,16H2,1-6H3,(H,32,35)/t18-/m0/s1
InChIKeyQAUXFUBXSVBFAH-SFHVURJKSA-N
XLogP7.23
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid
CID 171845648
2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenyl]-2-methylpropanoic acid
CID 171845470
2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845514
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845615
ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate
CID 171845510
2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845447
ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate
CID 171845795
(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid
CID 171845587
(2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 175636141
2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 171845541
N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide
CID 171845773

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide?
The IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide (CID 171845438) is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide is Cc1c(Cc2cccc(O)c2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2n1C.
What is the InChIKey of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide?
The InChIKey is QAUXFUBXSVBFAH-SFHVURJKSA-N. The full InChI is InChI=1S/C30H33ClN2O2/c1-18(20-10-13-23(14-11-20)30(3,4)5)32-29(35)22-12-15-24-25(19(2)33(6)26(24)17-22)16-21-8-7-9-27(34)28(21)31/h7-15,17-18,34H,16H2,1-6H3,(H,32,35)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide?
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide has a molecular weight of 489.06 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide is sourced from PubChem (CID 171845438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).