N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide

C30H28N2O4 — CID 54732874

IUPACN-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide
SMILESCCC(c1cccc(NC(=O)CCNC2C=Cc3ccccc32)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C30H28N2O4/c1-2-22(28-29(34)24-12-5-6-13-26(24)36-30(28)35)20-9-7-10-21(18-20)32-27(33)16-17-31-25-15-14-19-8-3-4-11-23(19)25/h3-15,18,22,25,31,34H,2,16-17H2,1H3,(H,32,33)
InChIKeyHOKAIPMDHHCMPO-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.73
Rot. Bonds8

About N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide

N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide (PubChem CID 54732874) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide
PubChem CID54732874
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC NameN-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide
SMILESCCC(c1cccc(NC(=O)CCNC2C=Cc3ccccc32)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C30H28N2O4/c1-2-22(28-29(34)24-12-5-6-13-26(24)36-30(28)35)20-9-7-10-21(18-20)32-27(33)16-17-31-25-15-14-19-8-3-4-11-23(19)25/h3-15,18,22,25,31,34H,2,16-17H2,1H3,(H,32,33)
InChIKeyHOKAIPMDHHCMPO-UHFFFAOYSA-N
XLogP5.73
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.73
H-Bond Donors ≤ 53
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-(1H-inden-1-ylamino)propanamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide (CID 54732874) is N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide.
What is the SMILES notation for N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide is CCC(c1cccc(NC(=O)CCNC2C=Cc3ccccc32)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide?
The InChIKey is HOKAIPMDHHCMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-2-22(28-29(34)24-12-5-6-13-26(24)36-30(28)35)20-9-7-10-21(18-20)32-27(33)16-17-31-25-15-14-19-8-3-4-11-23(19)25/h3-15,18,22,25,31,34H,2,16-17H2,1H3,(H,32,33).
What are the key properties of N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide?
N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide has a molecular weight of 480.56 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 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-(1H-inden-1-ylamino)propanamide is sourced from PubChem (CID 54732874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).