1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid

C49H47Cl2N9O6S — CID 158840174

IUPAC1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2CCC(C(=O)O)C2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(C)=O)C3)c2cc1C
InChIInChI=1S/C21H20ClN5O.C15H11ClN4.C13H16O5S/c1-12-6-20-15(7-19(12)24-3)17(16-8-25-9-18(23)21(16)22)11-27(20)14-4-5-26(10-14)13(2)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-9-2-6-12(7-3-9)19(16,17)18-11-5-4-10(8-11)13(14)15/h6-9,11,14H,4-5,10,23H2,1-2H3;3-7,20H,17H2,1H3;2-3,6-7,10-11H,4-5,8H2,1H3,(H,14,15)
InChIKeyIYDIDJHTFVAGFA-UHFFFAOYSA-N
MW960.94 g/mol
LogP10.87
Rot. Bonds7

About 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid

1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid (PubChem CID 158840174) has the molecular formula C49H47Cl2N9O6S and a molecular weight of 960.94 g/mol. Its IUPAC name is 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid
PubChem CID158840174
Molecular FormulaC49H47Cl2N9O6S
Molecular Weight960.94 g/mol
Exact Mass959.27
IUPAC Name1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2CCC(C(=O)O)C2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(C)=O)C3)c2cc1C
InChIInChI=1S/C21H20ClN5O.C15H11ClN4.C13H16O5S/c1-12-6-20-15(7-19(12)24-3)17(16-8-25-9-18(23)21(16)22)11-27(20)14-4-5-26(10-14)13(2)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-9-2-6-12(7-3-9)19(16,17)18-11-5-4-10(8-11)13(14)15/h6-9,11,14H,4-5,10,23H2,1-2H3;3-7,20H,17H2,1H3;2-3,6-7,10-11H,4-5,8H2,1H3,(H,14,15)
InChIKeyIYDIDJHTFVAGFA-UHFFFAOYSA-N
XLogP10.87
TPSA208.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.94
LogP ≤ 510.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid (CID 158840174) is 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid is Cc1ccc(S(=O)(=O)OC2CCC(C(=O)O)C2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(C)=O)C3)c2cc1C.
What is the InChIKey of 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid?
The InChIKey is IYDIDJHTFVAGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O.C15H11ClN4.C13H16O5S/c1-12-6-20-15(7-19(12)24-3)17(16-8-25-9-18(23)21(16)22)11-27(20)14-4-5-26(10-14)13(2)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-9-2-6-12(7-3-9)19(16,17)18-11-5-4-10(8-11)13(14)15/h6-9,11,14H,4-5,10,23H2,1-2H3;3-7,20H,17H2,1H3;2-3,6-7,10-11H,4-5,8H2,1H3,(H,14,15).
What are the key properties of 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid?
1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid has a molecular weight of 960.94 g/mol, XLogP of 10.87, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;3-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 158840174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).