methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate

C22H26N4O2 — CID 23797769

IUPACmethyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CN3CCCN(Cc4cccnc4)CC3)c[nH]c2c1
InChIInChI=1S/C22H26N4O2/c1-28-22(27)18-5-6-20-19(14-24-21(20)12-18)16-26-9-3-8-25(10-11-26)15-17-4-2-7-23-13-17/h2,4-7,12-14,24H,3,8-11,15-16H2,1H3
InChIKeyQCMJFNRTYUKYEA-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.06
Rot. Bonds5

About methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate

methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate (PubChem CID 23797769) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
PubChem CID23797769
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Namemethyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CN3CCCN(Cc4cccnc4)CC3)c[nH]c2c1
InChIInChI=1S/C22H26N4O2/c1-28-22(27)18-5-6-20-19(14-24-21(20)12-18)16-26-9-3-8-25(10-11-26)15-17-4-2-7-23-13-17/h2,4-7,12-14,24H,3,8-11,15-16H2,1H3
InChIKeyQCMJFNRTYUKYEA-UHFFFAOYSA-N
XLogP3.06
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 3421497
methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 3801354
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 51721861
N-[(3-methyl-2-pyridinyl)methyl]-3-(piperidin-1-ylmethyl)-1H-indole-6-carboxamide
CID 25061925
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128823
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 39047640
methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate
CID 58138575
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56895705

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate (CID 23797769) is methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(CN3CCCN(Cc4cccnc4)CC3)c[nH]c2c1.
What is the InChIKey of methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
The InChIKey is QCMJFNRTYUKYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-28-22(27)18-5-6-20-19(14-24-21(20)12-18)16-26-9-3-8-25(10-11-26)15-17-4-2-7-23-13-17/h2,4-7,12-14,24H,3,8-11,15-16H2,1H3.
What are the key properties of methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 23797769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).