N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide

C29H26N2O4 — CID 54689029

IUPACN-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide
SMILESCCC(c1cccc(NC(=O)CCn2ccc3ccccc32)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C29H26N2O4/c1-2-22(27-28(33)23-11-4-6-13-25(23)35-29(27)34)20-9-7-10-21(18-20)30-26(32)15-17-31-16-14-19-8-3-5-12-24(19)31/h3-14,16,18,22,33H,2,15,17H2,1H3,(H,30,32)
InChIKeyXDJLFZFYOMGKLQ-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.02
Rot. Bonds7

About N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide

N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide (PubChem CID 54689029) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide
PubChem CID54689029
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC NameN-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide
SMILESCCC(c1cccc(NC(=O)CCn2ccc3ccccc32)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C29H26N2O4/c1-2-22(27-28(33)23-11-4-6-13-25(23)35-29(27)34)20-9-7-10-21(18-20)30-26(32)15-17-31-16-14-19-8-3-5-12-24(19)31/h3-14,16,18,22,33H,2,15,17H2,1H3,(H,30,32)
InChIKeyXDJLFZFYOMGKLQ-UHFFFAOYSA-N
XLogP6.02
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide (CID 54689029) is N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide.
What is the SMILES notation for N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide is CCC(c1cccc(NC(=O)CCn2ccc3ccccc32)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide?
The InChIKey is XDJLFZFYOMGKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-2-22(27-28(33)23-11-4-6-13-25(23)35-29(27)34)20-9-7-10-21(18-20)30-26(32)15-17-31-16-14-19-8-3-5-12-24(19)31/h3-14,16,18,22,33H,2,15,17H2,1H3,(H,30,32).
What are the key properties of N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide?
N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide has a molecular weight of 466.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide is sourced from PubChem (CID 54689029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).