3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide

C27H26N2O4 — CID 40816536

IUPAC3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide
SMILESCc1coc2cc3oc(=O)c(CCC(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc12
InChIInChI=1S/C27H26N2O4/c1-15-14-32-24-12-25-22(11-21(15)24)17(3)19(27(31)33-25)8-9-26(30)29-16(2)10-18-13-28-23-7-5-4-6-20(18)23/h4-7,11-14,16,28H,8-10H2,1-3H3,(H,29,30)/t16-/m0/s1
InChIKeyYCRHJSMMXCBOEV-INIZCTEOSA-N
MW442.52 g/mol
LogP5.32
Rot. Bonds6

About 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide

3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide (PubChem CID 40816536) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide
PubChem CID40816536
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide
SMILESCc1coc2cc3oc(=O)c(CCC(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc12
InChIInChI=1S/C27H26N2O4/c1-15-14-32-24-12-25-22(11-21(15)24)17(3)19(27(31)33-25)8-9-26(30)29-16(2)10-18-13-28-23-7-5-4-6-20(18)23/h4-7,11-14,16,28H,8-10H2,1-3H3,(H,29,30)/t16-/m0/s1
InChIKeyYCRHJSMMXCBOEV-INIZCTEOSA-N
XLogP5.32
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4836753
N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 3603489
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905
3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 3779151
3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4837736
5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 6217102
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476
2-chloro-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 1162947

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide (CID 40816536) is 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide is Cc1coc2cc3oc(=O)c(CCC(=O)N[C@@H](C)Cc4c[nH]c5ccccc45)c(C)c3cc12.
What is the InChIKey of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide?
The InChIKey is YCRHJSMMXCBOEV-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-15-14-32-24-12-25-22(11-21(15)24)17(3)19(27(31)33-25)8-9-26(30)29-16(2)10-18-13-28-23-7-5-4-6-20(18)23/h4-7,11-14,16,28H,8-10H2,1-3H3,(H,29,30)/t16-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide?
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide has a molecular weight of 442.52 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide is sourced from PubChem (CID 40816536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).