N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide

C29H26N2O7 — CID 71537519

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide
SMILESCC(C)Oc1cc2oc(=O)c3cc4c(cc3c2cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12)OCO4
InChIInChI=1S/C29H26N2O7/c1-15(2)37-25-11-24-20(19-9-26-27(36-14-35-26)10-21(19)29(34)38-24)8-22(25)28(33)31-17(13-32)7-16-12-30-23-6-4-3-5-18(16)23/h3-6,8-12,15,17,30,32H,7,13-14H2,1-2H3,(H,31,33)/t17-/m1/s1
InChIKeyCZTMPLFRLCMHJJ-QGZVFWFLSA-N
MW514.53 g/mol
LogP4.28
Rot. Bonds7

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide (PubChem CID 71537519) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide
PubChem CID71537519
Molecular FormulaC29H26N2O7
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide
SMILESCC(C)Oc1cc2oc(=O)c3cc4c(cc3c2cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12)OCO4
InChIInChI=1S/C29H26N2O7/c1-15(2)37-25-11-24-20(19-9-26-27(36-14-35-26)10-21(19)29(34)38-24)8-22(25)28(33)31-17(13-32)7-16-12-30-23-6-4-3-5-18(16)23/h3-6,8-12,15,17,30,32H,7,13-14H2,1-2H3,(H,31,33)/t17-/m1/s1
InChIKeyCZTMPLFRLCMHJJ-QGZVFWFLSA-N
XLogP4.28
TPSA123.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide (CID 71537519) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide is CC(C)Oc1cc2oc(=O)c3cc4c(cc3c2cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12)OCO4.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide?
The InChIKey is CZTMPLFRLCMHJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-15(2)37-25-11-24-20(19-9-26-27(36-14-35-26)10-21(19)29(34)38-24)8-22(25)28(33)31-17(13-32)7-16-12-30-23-6-4-3-5-18(16)23/h3-6,8-12,15,17,30,32H,7,13-14H2,1-2H3,(H,31,33)/t17-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-oxo-3-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide is sourced from PubChem (CID 71537519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).