2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid

C35H35ClF2N3O4+ — CID 123616349

IUPAC2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC[N+](C(=O)c1ccc3c(c1)C(N(C(=O)c1ccccc1Cl)C1CC1)CC3)(c1ccc(F)cc1F)C2
InChIInChI=1S/C35H34ClF2N3O4/c36-28-4-2-1-3-26(28)32(42)40(25-9-10-25)30-11-7-22-5-6-23(19-27(22)30)33(43)41(31-12-8-24(37)20-29(31)38)18-15-35(21-41)13-16-39(17-14-35)34(44)45/h1-6,8,12,19-20,25,30H,7,9-11,13-18,21H2/p+1
InChIKeyIMVNJNIQKJACRW-UHFFFAOYSA-O
MW635.13 g/mol
LogP7.22
Rot. Bonds5

About 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid

2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (PubChem CID 123616349) has the molecular formula C35H35ClF2N3O4+ and a molecular weight of 635.13 g/mol. Its IUPAC name is 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
PubChem CID123616349
Molecular FormulaC35H35ClF2N3O4+
Molecular Weight635.13 g/mol
Exact Mass634.23
IUPAC Name2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC[N+](C(=O)c1ccc3c(c1)C(N(C(=O)c1ccccc1Cl)C1CC1)CC3)(c1ccc(F)cc1F)C2
InChIInChI=1S/C35H34ClF2N3O4/c36-28-4-2-1-3-26(28)32(42)40(25-9-10-25)30-11-7-22-5-6-23(19-27(22)30)33(43)41(31-12-8-24(37)20-29(31)38)18-15-35(21-41)13-16-39(17-14-35)34(44)45/h1-6,8,12,19-20,25,30H,7,9-11,13-18,21H2/p+1
InChIKeyIMVNJNIQKJACRW-UHFFFAOYSA-O
XLogP7.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.13
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (CID 123616349) is 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC[N+](C(=O)c1ccc3c(c1)C(N(C(=O)c1ccccc1Cl)C1CC1)CC3)(c1ccc(F)cc1F)C2.
What is the InChIKey of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is IMVNJNIQKJACRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34ClF2N3O4/c36-28-4-2-1-3-26(28)32(42)40(25-9-10-25)30-11-7-22-5-6-23(19-27(22)30)33(43)41(31-12-8-24(37)20-29(31)38)18-15-35(21-41)13-16-39(17-14-35)34(44)45/h1-6,8,12,19-20,25,30H,7,9-11,13-18,21H2/p+1.
What are the key properties of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 635.13 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(2,4-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 123616349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).