N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide

C31H35F2N4O2+ — CID 59762425

IUPACN-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C[N+]3(C)CCCC3)n(Cc3ccccn3)c2c1
InChIInChI=1S/C31H34F2N4O2/c1-21(2)39-24-10-11-25-28(17-24)36(19-23-8-4-5-13-34-23)29(20-37(3)14-6-7-15-37)30(25)31(38)35-18-22-9-12-26(32)27(33)16-22/h4-5,8-13,16-17,21H,6-7,14-15,18-20H2,1-3H3/p+1
InChIKeyWAWQUQULXCGFME-UHFFFAOYSA-O
MW533.64 g/mol
LogP5.82
Rot. Bonds9

About N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide (PubChem CID 59762425) has the molecular formula C31H35F2N4O2+ and a molecular weight of 533.64 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
PubChem CID59762425
Molecular FormulaC31H35F2N4O2+
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C[N+]3(C)CCCC3)n(Cc3ccccn3)c2c1
InChIInChI=1S/C31H34F2N4O2/c1-21(2)39-24-10-11-25-28(17-24)36(19-23-8-4-5-13-34-23)29(20-37(3)14-6-7-15-37)30(25)31(38)35-18-22-9-12-26(32)27(33)16-22/h4-5,8-13,16-17,21H,6-7,14-15,18-20H2,1-3H3/p+1
InChIKeyWAWQUQULXCGFME-UHFFFAOYSA-O
XLogP5.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide (CID 59762425) is N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide is CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C[N+]3(C)CCCC3)n(Cc3ccccn3)c2c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is WAWQUQULXCGFME-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34F2N4O2/c1-21(2)39-24-10-11-25-28(17-24)36(19-23-8-4-5-13-34-23)29(20-37(3)14-6-7-15-37)30(25)31(38)35-18-22-9-12-26(32)27(33)16-22/h4-5,8-13,16-17,21H,6-7,14-15,18-20H2,1-3H3/p+1.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 533.64 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 59762425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).