N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide

C29H31N3O4 — CID 45236153

IUPACN-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
SMILESCOc1cc(CN(Cc2cccnc2)C(=O)c2ccc3[nH]c(C)c(C)c3c2)ccc1OC1CCOC1
InChIInChI=1S/C29H31N3O4/c1-19-20(2)31-26-8-7-23(14-25(19)26)29(33)32(17-22-5-4-11-30-15-22)16-21-6-9-27(28(13-21)34-3)36-24-10-12-35-18-24/h4-9,11,13-15,24,31H,10,12,16-18H2,1-3H3
InChIKeyRMPUHRJXIRCGTN-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.20
Rot. Bonds8

About N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide

N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide (PubChem CID 45236153) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
PubChem CID45236153
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
SMILESCOc1cc(CN(Cc2cccnc2)C(=O)c2ccc3[nH]c(C)c(C)c3c2)ccc1OC1CCOC1
InChIInChI=1S/C29H31N3O4/c1-19-20(2)31-26-8-7-23(14-25(19)26)29(33)32(17-22-5-4-11-30-15-22)16-21-6-9-27(28(13-21)34-3)36-24-10-12-35-18-24/h4-9,11,13-15,24,31H,10,12,16-18H2,1-3H3
InChIKeyRMPUHRJXIRCGTN-UHFFFAOYSA-N
XLogP5.20
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-5-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 45234882
N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide
CID 42277852
N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42481284
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 45233393
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 45225911
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 45190737
N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)-2-thiophen-3-ylacetamide
CID 26340017
(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42366526
2,3-dimethyl-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
CID 42166452
1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
CID 10433759
5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid
CID 10323212
tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 52660341

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide?
The IUPAC name of N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide (CID 45236153) is N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide.
What is the SMILES notation for N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide?
The canonical SMILES for N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide is COc1cc(CN(Cc2cccnc2)C(=O)c2ccc3[nH]c(C)c(C)c3c2)ccc1OC1CCOC1.
What is the InChIKey of N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide?
The InChIKey is RMPUHRJXIRCGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-19-20(2)31-26-8-7-23(14-25(19)26)29(33)32(17-22-5-4-11-30-15-22)16-21-6-9-27(28(13-21)34-3)36-24-10-12-35-18-24/h4-9,11,13-15,24,31H,10,12,16-18H2,1-3H3.
What are the key properties of N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide?
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 45236153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).