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

C46H46Cl2N8O4 — CID 157201632

IUPACmethyl 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(=O)OC)C3)c2cc1C
InChIInChI=1S/2C23H23ClN4O2/c2*1-13-7-21-16(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/h2*7,9-12,14-15H,4-6,8,25H2,1,3H3
InChIKeyAQWBPSJEXZQGRB-UHFFFAOYSA-N
MW845.83 g/mol
LogP11.40
Rot. Bonds6

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

methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate (PubChem CID 157201632) has the molecular formula C46H46Cl2N8O4 and a molecular weight of 845.83 g/mol. Its IUPAC name is methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
PubChem CID157201632
Molecular FormulaC46H46Cl2N8O4
Molecular Weight845.83 g/mol
Exact Mass844.30
IUPAC Namemethyl 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(=O)OC)C3)c2cc1C
InChIInChI=1S/2C23H23ClN4O2/c2*1-13-7-21-16(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/h2*7,9-12,14-15H,4-6,8,25H2,1,3H3
InChIKeyAQWBPSJEXZQGRB-UHFFFAOYSA-N
XLogP11.40
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.83
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate (CID 157201632) is methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for 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(=O)OC)C3)c2cc1C.
What is the InChIKey of methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is AQWBPSJEXZQGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23ClN4O2/c2*1-13-7-21-16(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/h2*7,9-12,14-15H,4-6,8,25H2,1,3H3.
What are the key properties of methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?
methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 845.83 g/mol, XLogP of 11.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 157201632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).