1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone

C28H29N3O3 — CID 53109962

IUPAC1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(-c4ccc5c(c4)CCN5C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C28H29N3O3/c1-20(32)31-14-13-24-19-23(7-12-27(24)31)21-3-5-22(6-4-21)28(33)30-17-15-29(16-18-30)25-8-10-26(34-2)11-9-25/h3-12,19H,13-18H2,1-2H3
InChIKeyPGNLVCVZRHPGKC-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.23
Rot. Bonds4

About 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone

1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 53109962) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone
PubChem CID53109962
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(-c4ccc5c(c4)CCN5C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C28H29N3O3/c1-20(32)31-14-13-24-19-23(7-12-27(24)31)21-3-5-22(6-4-21)28(33)30-17-15-29(16-18-30)25-8-10-26(34-2)11-9-25/h3-12,19H,13-18H2,1-2H3
InChIKeyPGNLVCVZRHPGKC-UHFFFAOYSA-N
XLogP4.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-phenylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 29264486
1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone
CID 92665737
N-(2,5-dimethoxyphenyl)-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 46259620
1-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9159086
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 82540698
4-(1-acetyl-2,3-dihydroindol-5-yl)-N-methylbenzamide
CID 53109968
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-1,3-dihydroindol-2-one
CID 110414687
(3,5-dimethoxyphenyl)-(5-pyrrolidin-1-yl-2,3-dihydroindol-1-yl)methanone
CID 110315984
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone (CID 53109962) is 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone is COc1ccc(N2CCN(C(=O)c3ccc(-c4ccc5c(c4)CCN5C(C)=O)cc3)CC2)cc1.
What is the InChIKey of 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is PGNLVCVZRHPGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20(32)31-14-13-24-19-23(7-12-27(24)31)21-3-5-22(6-4-21)28(33)30-17-15-29(16-18-30)25-8-10-26(34-2)11-9-25/h3-12,19H,13-18H2,1-2H3.
What are the key properties of 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone?
1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 455.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 53109962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).