N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide

C32H35BrN2O3 — CID 89273699

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide
SMILESCOOC(C)C1(c2ccc(Cn3c(C)c(C)c4cc(C(=O)N[C@@H](C)c5cccc(Br)c5)ccc43)cc2)CC1
InChIInChI=1S/C32H35BrN2O3/c1-20-22(3)35(19-24-9-12-27(13-10-24)32(15-16-32)23(4)38-37-5)30-14-11-26(18-29(20)30)31(36)34-21(2)25-7-6-8-28(33)17-25/h6-14,17-18,21,23H,15-16,19H2,1-5H3,(H,34,36)/t21-,23?/m0/s1
InChIKeyQAORXRYJCKDBLW-BBQAJUCSSA-N
MW575.55 g/mol
LogP7.56
Rot. Bonds9

About N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide

N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide (PubChem CID 89273699) has the molecular formula C32H35BrN2O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide
PubChem CID89273699
Molecular FormulaC32H35BrN2O3
Molecular Weight575.55 g/mol
Exact Mass574.18
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide
SMILESCOOC(C)C1(c2ccc(Cn3c(C)c(C)c4cc(C(=O)N[C@@H](C)c5cccc(Br)c5)ccc43)cc2)CC1
InChIInChI=1S/C32H35BrN2O3/c1-20-22(3)35(19-24-9-12-27(13-10-24)32(15-16-32)23(4)38-37-5)30-14-11-26(18-29(20)30)31(36)34-21(2)25-7-6-8-28(33)17-25/h6-14,17-18,21,23H,15-16,19H2,1-5H3,(H,34,36)/t21-,23?/m0/s1
InChIKeyQAORXRYJCKDBLW-BBQAJUCSSA-N
XLogP7.56
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid
CID 89273700
1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
CID 71075415
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099362
methyl 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoate
CID 71075807
carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 160630529
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
CID 89283451
2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71109704
carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 159377859
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075682
(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075040
methyl (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
CID 71075742

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide (CID 89273699) is N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide is COOC(C)C1(c2ccc(Cn3c(C)c(C)c4cc(C(=O)N[C@@H](C)c5cccc(Br)c5)ccc43)cc2)CC1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide?
The InChIKey is QAORXRYJCKDBLW-BBQAJUCSSA-N. The full InChI is InChI=1S/C32H35BrN2O3/c1-20-22(3)35(19-24-9-12-27(13-10-24)32(15-16-32)23(4)38-37-5)30-14-11-26(18-29(20)30)31(36)34-21(2)25-7-6-8-28(33)17-25/h6-14,17-18,21,23H,15-16,19H2,1-5H3,(H,34,36)/t21-,23?/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide?
N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide has a molecular weight of 575.55 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 89273699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).