N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide

C29H28N2O6 — CID 71537521

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide
SMILESCC(C)Oc1cc2c(cc1C(=O)N[C@@H](CO)Cc1c[nH]c3ccccc13)-c1ccc3c(c1CO2)OCO3
InChIInChI=1S/C29H28N2O6/c1-16(2)37-27-11-26-21(20-7-8-25-28(36-15-35-25)23(20)14-34-26)10-22(27)29(33)31-18(13-32)9-17-12-30-24-6-4-3-5-19(17)24/h3-8,10-12,16,18,30,32H,9,13-15H2,1-2H3,(H,31,33)/t18-/m1/s1
InChIKeyNRMQQBPLFQPHBW-GOSISDBHSA-N
MW500.55 g/mol
LogP4.58
Rot. Bonds7

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide (PubChem CID 71537521) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide
PubChem CID71537521
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide
SMILESCC(C)Oc1cc2c(cc1C(=O)N[C@@H](CO)Cc1c[nH]c3ccccc13)-c1ccc3c(c1CO2)OCO3
InChIInChI=1S/C29H28N2O6/c1-16(2)37-27-11-26-21(20-7-8-25-28(36-15-35-25)23(20)14-34-26)10-22(27)29(33)31-18(13-32)9-17-12-30-24-6-4-3-5-19(17)24/h3-8,10-12,16,18,30,32H,9,13-15H2,1-2H3,(H,31,33)/t18-/m1/s1
InChIKeyNRMQQBPLFQPHBW-GOSISDBHSA-N
XLogP4.58
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 121596341
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 3-(1H-indol-3-yl)-propyl ester
CID 44365271
5-[(2s)-2-[[2-(1h-Indol-3-Yl)ethanoylamino]methyl]-4-Methyl-Pentyl]-1,3-Benzodioxole-4-Carboxylic Acid
CID 72551599
(S)-3-(1H-indol-3-yl)-2-(2-((6-oxo-6H-benzo[c]chromen-3-yl)oxy)acetamido)propanoic acid
CID 1767552
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
CID 1768585
2-{[5-(3,4-Dimethoxy-phenyl)-2-methyl-furan-3-carbonyl]-amino}-3-(1H-indol-3-yl)-propionic acid
CID 3157221
3-(5-hydroxy-1H-indol-3-yl)-2-(2-((6-oxo-6H-benzo[c]chromen-3-yl)oxy)propanamido)propanoic acid
CID 4834479
3-(5-hydroxy-1H-indol-3-yl)-2-(2-((4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy)propanamido)propanoic acid
CID 4836209
(2S)-2-[2-(8-methoxy-4-methyl-6-oxidanylidene-benzo[c]chromen-3-yl)oxypropanoylamino]-3-(5-oxidanyl-1H-indol-3-yl)propanoic acid
CID 24818054
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 76317234
methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 76320941
methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 76328163

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide (CID 71537521) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide is CC(C)Oc1cc2c(cc1C(=O)N[C@@H](CO)Cc1c[nH]c3ccccc13)-c1ccc3c(c1CO2)OCO3.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide?
The InChIKey is NRMQQBPLFQPHBW-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-16(2)37-27-11-26-21(20-7-8-25-28(36-15-35-25)23(20)14-34-26)10-22(27)29(33)31-18(13-32)9-17-12-30-24-6-4-3-5-19(17)24/h3-8,10-12,16,18,30,32H,9,13-15H2,1-2H3,(H,31,33)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-propan-2-yloxy-4H-[1,3]benzodioxolo[7,6-c]chromene-8-carboxamide is sourced from PubChem (CID 71537521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).