N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

C35H37N3O4 — CID 71538066

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(C)c3)n1CC2
InChIInChI=1S/C35H37N3O4/c1-21(2)42-33-18-28-23(16-32(33)41-4)12-13-38-31(28)17-29(34(38)24-9-7-8-22(3)14-24)35(40)37-26(20-39)15-25-19-36-30-11-6-5-10-27(25)30/h5-11,14,16-19,21,26,36,39H,12-13,15,20H2,1-4H3,(H,37,40)/t26-/m1/s1
InChIKeyBEDXORQMURKLBF-AREMUKBSSA-N
MW563.70 g/mol
LogP6.30
Rot. Bonds9

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 71538066) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
PubChem CID71538066
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(C)c3)n1CC2
InChIInChI=1S/C35H37N3O4/c1-21(2)42-33-18-28-23(16-32(33)41-4)12-13-38-31(28)17-29(34(38)24-9-7-8-22(3)14-24)35(40)37-26(20-39)15-25-19-36-30-11-6-5-10-27(25)30/h5-11,14,16-19,21,26,36,39H,12-13,15,20H2,1-4H3,(H,37,40)/t26-/m1/s1
InChIKeyBEDXORQMURKLBF-AREMUKBSSA-N
XLogP6.30
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide (CID 71538066) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OC(C)C)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(C)c3)n1CC2.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is BEDXORQMURKLBF-AREMUKBSSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-21(2)42-33-18-28-23(16-32(33)41-4)12-13-38-31(28)17-29(34(38)24-9-7-8-22(3)14-24)35(40)37-26(20-39)15-25-19-36-30-11-6-5-10-27(25)30/h5-11,14,16-19,21,26,36,39H,12-13,15,20H2,1-4H3,(H,37,40)/t26-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-3-(3-methylphenyl)-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 71538066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).