methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate

C25H29N3O2 — CID 163462967

IUPACmethyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2CC1CCCCC1
InChIInChI=1S/C25H29N3O2/c1-30-25(29)21-14-19(18-10-11-18)15-26-24(21)27-22-8-5-9-23-20(22)12-13-28(23)16-17-6-3-2-4-7-17/h5,8-9,12-15,17-18H,2-4,6-7,10-11,16H2,1H3,(H,26,27)
InChIKeyBQEFBEITERQFSC-UHFFFAOYSA-N
MW403.53 g/mol
LogP6.02
Rot. Bonds6

About methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate

methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 163462967) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
PubChem CID163462967
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Namemethyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2CC1CCCCC1
InChIInChI=1S/C25H29N3O2/c1-30-25(29)21-14-19(18-10-11-18)15-26-24(21)27-22-8-5-9-23-20(22)12-13-28(23)16-17-6-3-2-4-7-17/h5,8-9,12-15,17-18H,2-4,6-7,10-11,16H2,1H3,(H,26,27)
InChIKeyBQEFBEITERQFSC-UHFFFAOYSA-N
XLogP6.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate (CID 163462967) is methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2CC1CCCCC1.
What is the InChIKey of methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is BQEFBEITERQFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-30-25(29)21-14-19(18-10-11-18)15-26-24(21)27-22-8-5-9-23-20(22)12-13-28(23)16-17-6-3-2-4-7-17/h5,8-9,12-15,17-18H,2-4,6-7,10-11,16H2,1H3,(H,26,27).
What are the key properties of methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 163462967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).