N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide (PubChem CID 59786687) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide.

Molecular Properties

Compound Name	N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide
PubChem CID	59786687
Molecular Formula	C33H31N3O4
Molecular Weight	533.63 g/mol
Exact Mass	533.23
IUPAC Name	N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide
SMILES	CNC(=O)c1ccc(C#Cc2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OC(C)(C)C=C3)cc1
InChI	InChI=1S/C33H31N3O4/c1-33(2)15-14-24-16-22(9-8-21-10-12-23(13-11-21)31(38)34-3)17-28(30(24)40-33)32(39)36-26(20-37)18-25-19-35-29-7-5-4-6-27(25)29/h4-7,10-17,19,26,35,37H,18,20H2,1-3H3,(H,34,38)(H,36,39)/t26-/m1/s1
InChIKey	WDRFIZPWRNYGLM-AREMUKBSSA-N
XLogP	4.44
TPSA	103.45 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide?

The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide (CID 59786687) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide.

What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide?

The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide is CNC(=O)c1ccc(C#Cc2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OC(C)(C)C=C3)cc1.

What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide?

The InChIKey is WDRFIZPWRNYGLM-AREMUKBSSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-33(2)15-14-24-16-22(9-8-21-10-12-23(13-11-21)31(38)34-3)17-28(30(24)40-33)32(39)36-26(20-37)18-25-19-35-29-7-5-4-6-27(25)29/h4-7,10-17,19,26,35,37H,18,20H2,1-3H3,(H,34,38)(H,36,39)/t26-/m1/s1.

What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide?

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide is sourced from PubChem (CID 59786687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).