3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate

C45H45Cl2N9O3 — CID 159945776

IUPAC3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCCC(C(=O)OC)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCCC(C(N)=O)C3)c2cc1C
InChIInChI=1S/C23H23ClN4O2.C22H22ClN5O/c1-13-7-21-16(9-20(13)26-2)18(17-10-27-11-19(25)22(17)24)12-28(21)15-6-4-5-14(8-15)23(29)30-3;1-12-6-20-15(8-19(12)26-2)17(16-9-27-10-18(24)21(16)23)11-28(20)14-5-3-4-13(7-14)22(25)29/h7,9-12,14-15H,4-6,8,25H2,1,3H3;6,8-11,13-14H,3-5,7,24H2,1H3,(H2,25,29)
InChIKeyOBLRRNYJBNBWBP-UHFFFAOYSA-N
MW830.82 g/mol
LogP10.72
Rot. Bonds6

About 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate

3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate (PubChem CID 159945776) has the molecular formula C45H45Cl2N9O3 and a molecular weight of 830.82 g/mol. Its IUPAC name is 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
PubChem CID159945776
Molecular FormulaC45H45Cl2N9O3
Molecular Weight830.82 g/mol
Exact Mass829.30
IUPAC Name3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCCC(C(=O)OC)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCCC(C(N)=O)C3)c2cc1C
InChIInChI=1S/C23H23ClN4O2.C22H22ClN5O/c1-13-7-21-16(9-20(13)26-2)18(17-10-27-11-19(25)22(17)24)12-28(21)15-6-4-5-14(8-15)23(29)30-3;1-12-6-20-15(8-19(12)26-2)17(16-9-27-10-18(24)21(16)23)11-28(20)14-5-3-4-13(7-14)22(25)29/h7,9-12,14-15H,4-6,8,25H2,1,3H3;6,8-11,13-14H,3-5,7,24H2,1H3,(H2,25,29)
InChIKeyOBLRRNYJBNBWBP-UHFFFAOYSA-N
XLogP10.72
TPSA165.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.82
LogP ≤ 510.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate (CID 159945776) is 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate is [C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCCC(C(=O)OC)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCCC(C(N)=O)C3)c2cc1C.
What is the InChIKey of 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is OBLRRNYJBNBWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2.C22H22ClN5O/c1-13-7-21-16(9-20(13)26-2)18(17-10-27-11-19(25)22(17)24)12-28(21)15-6-4-5-14(8-15)23(29)30-3;1-12-6-20-15(8-19(12)26-2)17(16-9-27-10-18(24)21(16)23)11-28(20)14-5-3-4-13(7-14)22(25)29/h7,9-12,14-15H,4-6,8,25H2,1,3H3;6,8-11,13-14H,3-5,7,24H2,1H3,(H2,25,29).
What are the key properties of 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?
3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 830.82 g/mol, XLogP of 10.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxamide;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159945776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).