2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide

C29H31N3O3 — CID 42166452

IUPAC2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
SMILESCc1[nH]c2ccc(C(=O)N(Cc3cccc(OC[C@H]4CCOC4)c3)Cc3ccccn3)cc2c1C
InChIInChI=1S/C29H31N3O3/c1-20-21(2)31-28-10-9-24(15-27(20)28)29(33)32(17-25-7-3-4-12-30-25)16-22-6-5-8-26(14-22)35-19-23-11-13-34-18-23/h3-10,12,14-15,23,31H,11,13,16-19H2,1-2H3/t23-/m0/s1
InChIKeyVBWHVWHLFJYQIG-QHCPKHFHSA-N
MW469.59 g/mol
LogP5.44
Rot. Bonds8

About 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide

2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide (PubChem CID 42166452) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
PubChem CID42166452
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
SMILESCc1[nH]c2ccc(C(=O)N(Cc3cccc(OC[C@H]4CCOC4)c3)Cc3ccccn3)cc2c1C
InChIInChI=1S/C29H31N3O3/c1-20-21(2)31-28-10-9-24(15-27(20)28)29(33)32(17-25-7-3-4-12-30-25)16-22-6-5-8-26(14-22)35-19-23-11-13-34-18-23/h3-10,12,14-15,23,31H,11,13,16-19H2,1-2H3/t23-/m0/s1
InChIKeyVBWHVWHLFJYQIG-QHCPKHFHSA-N
XLogP5.44
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide?
The IUPAC name of 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide (CID 42166452) is 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide.
What is the SMILES notation for 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide?
The canonical SMILES for 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide is Cc1[nH]c2ccc(C(=O)N(Cc3cccc(OC[C@H]4CCOC4)c3)Cc3ccccn3)cc2c1C.
What is the InChIKey of 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide?
The InChIKey is VBWHVWHLFJYQIG-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20-21(2)31-28-10-9-24(15-27(20)28)29(33)32(17-25-7-3-4-12-30-25)16-22-6-5-8-26(14-22)35-19-23-11-13-34-18-23/h3-10,12,14-15,23,31H,11,13,16-19H2,1-2H3/t23-/m0/s1.
What are the key properties of 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide?
2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 42166452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).