1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide

C33H38ClN3O3 — CID 71075599

IUPAC1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2cc(OC(C)C(N)=O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C33H38ClN3O3/c1-19-21(3)37(18-25-16-27(13-14-29(25)34)40-22(4)31(35)38)30-15-10-24(17-28(19)30)32(39)36-20(2)23-8-11-26(12-9-23)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H2,35,38)(H,36,39)/t20-,22?/m0/s1
InChIKeyWPPNCWOPKLJMJD-AIBWNMTMSA-N
MW560.14 g/mol
LogP7.00
Rot. Bonds8

About 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide

1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 71075599) has the molecular formula C33H38ClN3O3 and a molecular weight of 560.14 g/mol. Its IUPAC name is 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
PubChem CID71075599
Molecular FormulaC33H38ClN3O3
Molecular Weight560.14 g/mol
Exact Mass559.26
IUPAC Name1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2cc(OC(C)C(N)=O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C33H38ClN3O3/c1-19-21(3)37(18-25-16-27(13-14-29(25)34)40-22(4)31(35)38)30-15-10-24(17-28(19)30)32(39)36-20(2)23-8-11-26(12-9-23)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H2,35,38)(H,36,39)/t20-,22?/m0/s1
InChIKeyWPPNCWOPKLJMJD-AIBWNMTMSA-N
XLogP7.00
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid
CID 71075698
1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 78002010
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
methyl (2S)-2-[4-chloro-3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
CID 71075562
methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate
CID 71090210
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78002004
methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate
CID 78008451
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid
CID 71099709
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate
CID 71075177
2-[3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-(trifluoromethyl)phenoxy]propanoic acid
CID 78011236

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide (CID 71075599) is 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2cc(OC(C)C(N)=O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is WPPNCWOPKLJMJD-AIBWNMTMSA-N. The full InChI is InChI=1S/C33H38ClN3O3/c1-19-21(3)37(18-25-16-27(13-14-29(25)34)40-22(4)31(35)38)30-15-10-24(17-28(19)30)32(39)36-20(2)23-8-11-26(12-9-23)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H2,35,38)(H,36,39)/t20-,22?/m0/s1.
What are the key properties of 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 560.14 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 71075599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).