(3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one

C33H24BrNO3 — CID 102267362

IUPAC(3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one
SMILESCOc1ccc2c(c1)[C@](Cc1cccc3ccccc13)(c1ccccc1)C(=O)N2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C33H24BrNO3/c1-38-27-18-19-30-29(20-27)33(25-11-3-2-4-12-25,21-24-10-7-9-22-8-5-6-13-28(22)24)32(37)35(30)31(36)23-14-16-26(34)17-15-23/h2-20H,21H2,1H3/t33-/m0/s1
InChIKeyVBKZBMSSNIXAHK-XIFFEERXSA-N
MW562.46 g/mol
LogP7.33
Rot. Bonds5

About (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one

(3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one (PubChem CID 102267362) has the molecular formula C33H24BrNO3 and a molecular weight of 562.46 g/mol. Its IUPAC name is (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one.

Molecular Properties

Compound Name(3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one
PubChem CID102267362
Molecular FormulaC33H24BrNO3
Molecular Weight562.46 g/mol
Exact Mass561.09
IUPAC Name(3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one
SMILESCOc1ccc2c(c1)[C@](Cc1cccc3ccccc13)(c1ccccc1)C(=O)N2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C33H24BrNO3/c1-38-27-18-19-30-29(20-27)33(25-11-3-2-4-12-25,21-24-10-7-9-22-8-5-6-13-28(22)24)32(37)35(30)31(36)23-14-16-26(34)17-15-23/h2-20H,21H2,1H3/t33-/m0/s1
InChIKeyVBKZBMSSNIXAHK-XIFFEERXSA-N
XLogP7.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 29445600
2-(6-methoxynaphthalen-1-yl)acetic acid
CID 10398394
(5R)-7-bromo-4-(4-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159760
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2914470
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241
(3S)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281242
(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
1'-[(2-chlorophenyl)methyl]-5'-methoxy-3-(4-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017183
1'-[(2-fluorophenyl)methyl]-5'-methoxy-3-(4-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017090
2-(2,5-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
CID 78851833
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(naphthalen-1-ylmethyl)imidazolidine-2,4-dione
CID 40620869

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one?
The IUPAC name of (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one (CID 102267362) is (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one.
What is the SMILES notation for (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one?
The canonical SMILES for (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one is COc1ccc2c(c1)[C@](Cc1cccc3ccccc13)(c1ccccc1)C(=O)N2C(=O)c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one?
The InChIKey is VBKZBMSSNIXAHK-XIFFEERXSA-N. The full InChI is InChI=1S/C33H24BrNO3/c1-38-27-18-19-30-29(20-27)33(25-11-3-2-4-12-25,21-24-10-7-9-22-8-5-6-13-28(22)24)32(37)35(30)31(36)23-14-16-26(34)17-15-23/h2-20H,21H2,1H3/t33-/m0/s1.
What are the key properties of (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one?
(3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one has a molecular weight of 562.46 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromobenzoyl)-5-methoxy-3-(naphthalen-1-ylmethyl)-3-phenylindol-2-one is sourced from PubChem (CID 102267362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).