N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide

C32H26BrClN2O3 — CID 3927351

IUPACN-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37)
InChIKeySBWLIWHTLHBWQZ-UHFFFAOYSA-N
MW601.93 g/mol
LogP7.51
Rot. Bonds7

About N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide

N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 3927351) has the molecular formula C32H26BrClN2O3 and a molecular weight of 601.93 g/mol. Its IUPAC name is N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID3927351
Molecular FormulaC32H26BrClN2O3
Molecular Weight601.93 g/mol
Exact Mass600.08
IUPAC NameN-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37)
InChIKeySBWLIWHTLHBWQZ-UHFFFAOYSA-N
XLogP7.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.93
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Proglumetacin
CID 4921
Oxametacin
CID 33675
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
LM-4108
CID 4292
Indomethacin farnesil
CID 5282183
Indomethacin Sodium
CID 23675763
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633
Indomethacin analog 3
CID 71523527
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide
CID 16741227
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide
CID 16741228
Indomethacin Morpholinylamide
CID 2415

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide (CID 3927351) is N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(=O)NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is SBWLIWHTLHBWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37).
What are the key properties of N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?
N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 601.93 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-phenylmethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 3927351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).