[3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate

C25H17BrN2O2 — CID 58790943

IUPAC[3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]c3ncc(-c4ccc(Br)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C25H17BrN2O2/c1-15(29)30-19-11-12-22-20(13-19)24-23(17-5-3-2-4-6-17)21(14-27-25(24)28-22)16-7-9-18(26)10-8-16/h2-14H,1H3,(H,27,28)
InChIKeyRVRFJBPDEILTIM-UHFFFAOYSA-N
MW457.33 g/mol
LogP6.74
Rot. Bonds3

About [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate

[3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate (PubChem CID 58790943) has the molecular formula C25H17BrN2O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate
PubChem CID58790943
Molecular FormulaC25H17BrN2O2
Molecular Weight457.33 g/mol
Exact Mass456.05
IUPAC Name[3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]c3ncc(-c4ccc(Br)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C25H17BrN2O2/c1-15(29)30-19-11-12-22-20(13-19)24-23(17-5-3-2-4-6-17)21(14-27-25(24)28-22)16-7-9-18(26)10-8-16/h2-14H,1H3,(H,27,28)
InChIKeyRVRFJBPDEILTIM-UHFFFAOYSA-N
XLogP6.74
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 5328397
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(5-methoxy-1H-indol-3-yl)ethyl)-
CID 3001141
N-[4-[3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]phenyl]acetamide
CID 154632633
N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 5328398
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)quinazolin-4-amine
CID 3232949
2-[4-(dimethylamino)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 3233334
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)quinazolin-4-amine
CID 3233755
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)pyrimidin-4-amine
CID 3233922
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine
CID 3233924
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidin-4-amine
CID 3233965
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-(3-methoxyphenyl)pyrimidin-4-amine
CID 3234266
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-(2-methoxyphenyl)pyrimidin-4-amine
CID 3235089

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate?
The IUPAC name of [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate (CID 58790943) is [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate.
What is the SMILES notation for [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate?
The canonical SMILES for [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate is CC(=O)Oc1ccc2[nH]c3ncc(-c4ccc(Br)cc4)c(-c4ccccc4)c3c2c1.
What is the InChIKey of [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate?
The InChIKey is RVRFJBPDEILTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2O2/c1-15(29)30-19-11-12-22-20(13-19)24-23(17-5-3-2-4-6-17)21(14-27-25(24)28-22)16-7-9-18(26)10-8-16/h2-14H,1H3,(H,27,28).
What are the key properties of [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate?
[3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate has a molecular weight of 457.33 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] acetate is sourced from PubChem (CID 58790943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).