3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide

C28H26N4O3 — CID 164897531

IUPAC3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c3[nH]cc(-c4ccc(Oc5ccccc5)cc4)c23)C1
InChIInChI=1S/C28H26N4O3/c1-2-25(33)31-19-14-15-32(17-19)24-13-12-22(28(29)34)27-26(24)23(16-30-27)18-8-10-21(11-9-18)35-20-6-4-3-5-7-20/h2-13,16,19,30H,1,14-15,17H2,(H2,29,34)(H,31,33)/t19-/m0/s1
InChIKeyHOBAEPMZFZGYQG-IBGZPJMESA-N
MW466.54 g/mol
LogP4.61
Rot. Bonds7

About 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide

3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide (PubChem CID 164897531) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
PubChem CID164897531
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c3[nH]cc(-c4ccc(Oc5ccccc5)cc4)c23)C1
InChIInChI=1S/C28H26N4O3/c1-2-25(33)31-19-14-15-32(17-19)24-13-12-22(28(29)34)27-26(24)23(16-30-27)18-8-10-21(11-9-18)35-20-6-4-3-5-7-20/h2-13,16,19,30H,1,14-15,17H2,(H2,29,34)(H,31,33)/t19-/m0/s1
InChIKeyHOBAEPMZFZGYQG-IBGZPJMESA-N
XLogP4.61
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-oxo-6-(4-phenoxyphenyl)-4-[3-(prop-2-enoylamino)pyrrolidin-1-yl]-1,3-dihydroimidazo[4,5-c]pyridine-7-carboxamide
CID 174240251
N-[1-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-3-yl]prop-2-enamide
CID 130294639
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-fluoro-4-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
CID 166061247
2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide
CID 153201797
N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide
CID 118651798
1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 175306660
N-[1-(4-methoxyphenyl)pyrrolidin-3-yl]prop-2-enamide
CID 139018722
2,3-dioxo-5-[3-(prop-2-enoylamino)pyrrolidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide
CID 174240263
tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 118043280
2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
CID 121294036
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide (CID 164897531) is 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide is C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c3[nH]cc(-c4ccc(Oc5ccccc5)cc4)c23)C1.
What is the InChIKey of 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
The InChIKey is HOBAEPMZFZGYQG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26N4O3/c1-2-25(33)31-19-14-15-32(17-19)24-13-12-22(28(29)34)27-26(24)23(16-30-27)18-8-10-21(11-9-18)35-20-6-4-3-5-7-20/h2-13,16,19,30H,1,14-15,17H2,(H2,29,34)(H,31,33)/t19-/m0/s1.
What are the key properties of 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide?
3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 164897531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).