methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate

C26H28Cl2N2O3 — CID 58306901

IUPACmethyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)NC(=O)c2cc(Cl)cc3ccn(Cc4ccc(Cl)cc4)c23)CC1
InChIInChI=1S/C26H28Cl2N2O3/c1-16(18-5-7-19(8-6-18)26(32)33-2)29-25(31)23-14-22(28)13-20-11-12-30(24(20)23)15-17-3-9-21(27)10-4-17/h3-4,9-14,16,18-19H,5-8,15H2,1-2H3,(H,29,31)
InChIKeySCTLEGQPGCIIGY-UHFFFAOYSA-N
MW487.43 g/mol
LogP6.09
Rot. Bonds6

About methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate

methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate (PubChem CID 58306901) has the molecular formula C26H28Cl2N2O3 and a molecular weight of 487.43 g/mol. Its IUPAC name is methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
PubChem CID58306901
Molecular FormulaC26H28Cl2N2O3
Molecular Weight487.43 g/mol
Exact Mass486.15
IUPAC Namemethyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)NC(=O)c2cc(Cl)cc3ccn(Cc4ccc(Cl)cc4)c23)CC1
InChIInChI=1S/C26H28Cl2N2O3/c1-16(18-5-7-19(8-6-18)26(32)33-2)29-25(31)23-14-22(28)13-20-11-12-30(24(20)23)15-17-3-9-21(27)10-4-17/h3-4,9-14,16,18-19H,5-8,15H2,1-2H3,(H,29,31)
InChIKeySCTLEGQPGCIIGY-UHFFFAOYSA-N
XLogP6.09
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate (CID 58306901) is methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(C)NC(=O)c2cc(Cl)cc3ccn(Cc4ccc(Cl)cc4)c23)CC1.
What is the InChIKey of methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate?
The InChIKey is SCTLEGQPGCIIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3/c1-16(18-5-7-19(8-6-18)26(32)33-2)29-25(31)23-14-22(28)13-20-11-12-30(24(20)23)15-17-3-9-21(27)10-4-17/h3-4,9-14,16,18-19H,5-8,15H2,1-2H3,(H,29,31).
What are the key properties of methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate?
methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate has a molecular weight of 487.43 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).