methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C29H35ClN4O3 — CID 58306943

IUPACmethyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(Cl)cc3ccn(Cc4ccc(N5CCCCC5)cn4)c23)CC1
InChIInChI=1S/C29H35ClN4O3/c1-37-29(36)21-7-5-20(6-8-21)17-32-28(35)26-16-23(30)15-22-11-14-34(27(22)26)19-24-9-10-25(18-31-24)33-12-3-2-4-13-33/h9-11,14-16,18,20-21H,2-8,12-13,17,19H2,1H3,(H,32,35)
InChIKeyMEMVIGQFJCEJQR-UHFFFAOYSA-N
MW523.08 g/mol
LogP5.44
Rot. Bonds7

About methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 58306943) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID58306943
Molecular FormulaC29H35ClN4O3
Molecular Weight523.08 g/mol
Exact Mass522.24
IUPAC Namemethyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(Cl)cc3ccn(Cc4ccc(N5CCCCC5)cn4)c23)CC1
InChIInChI=1S/C29H35ClN4O3/c1-37-29(36)21-7-5-20(6-8-21)17-32-28(35)26-16-23(30)15-22-11-14-34(27(22)26)19-24-9-10-25(18-31-24)33-12-3-2-4-13-33/h9-11,14-16,18,20-21H,2-8,12-13,17,19H2,1H3,(H,32,35)
InChIKeyMEMVIGQFJCEJQR-UHFFFAOYSA-N
XLogP5.44
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 58306943) is methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(Cl)cc3ccn(Cc4ccc(N5CCCCC5)cn4)c23)CC1.
What is the InChIKey of methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is MEMVIGQFJCEJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O3/c1-37-29(36)21-7-5-20(6-8-21)17-32-28(35)26-16-23(30)15-22-11-14-34(27(22)26)19-24-9-10-25(18-31-24)33-12-3-2-4-13-33/h9-11,14-16,18,20-21H,2-8,12-13,17,19H2,1H3,(H,32,35).
What are the key properties of methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 523.08 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).