4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid

C30H32N4O4 — CID 144637217

IUPAC4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid
SMILESC/C(=C(\Nc1ccc2c(c1)CCN2CC(=O)CN(C)C)c1ccccc1)c1ccc(C(=O)O)cc1NC=O
InChIInChI=1S/C30H32N4O4/c1-20(26-11-9-23(30(37)38)16-27(26)31-19-35)29(21-7-5-4-6-8-21)32-24-10-12-28-22(15-24)13-14-34(28)18-25(36)17-33(2)3/h4-12,15-16,19,32H,13-14,17-18H2,1-3H3,(H,31,35)(H,37,38)/b29-20+
InChIKeyKZVDJZYHBUFVRU-ZTKZIYFRSA-N
MW512.61 g/mol
LogP4.45
Rot. Bonds11

About 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid

4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid (PubChem CID 144637217) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid.

Molecular Properties

Compound Name4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid
PubChem CID144637217
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid
SMILESC/C(=C(\Nc1ccc2c(c1)CCN2CC(=O)CN(C)C)c1ccccc1)c1ccc(C(=O)O)cc1NC=O
InChIInChI=1S/C30H32N4O4/c1-20(26-11-9-23(30(37)38)16-27(26)31-19-35)29(21-7-5-4-6-8-21)32-24-10-12-28-22(15-24)13-14-34(28)18-25(36)17-33(2)3/h4-12,15-16,19,32H,13-14,17-18H2,1-3H3,(H,31,35)(H,37,38)/b29-20+
InChIKeyKZVDJZYHBUFVRU-ZTKZIYFRSA-N
XLogP4.45
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid?
The IUPAC name of 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid (CID 144637217) is 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid.
What is the SMILES notation for 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid?
The canonical SMILES for 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid is C/C(=C(\Nc1ccc2c(c1)CCN2CC(=O)CN(C)C)c1ccccc1)c1ccc(C(=O)O)cc1NC=O.
What is the InChIKey of 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid?
The InChIKey is KZVDJZYHBUFVRU-ZTKZIYFRSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-20(26-11-9-23(30(37)38)16-27(26)31-19-35)29(21-7-5-4-6-8-21)32-24-10-12-28-22(15-24)13-14-34(28)18-25(36)17-33(2)3/h4-12,15-16,19,32H,13-14,17-18H2,1-3H3,(H,31,35)(H,37,38)/b29-20+.
What are the key properties of 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid?
4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid has a molecular weight of 512.61 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[[1-[3-(dimethylamino)-2-oxopropyl]-2,3-dihydroindol-5-yl]amino]-1-phenylprop-1-en-2-yl]-3-formamidobenzoic acid is sourced from PubChem (CID 144637217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).