4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde

C21H31N5O — CID 174787783

IUPAC4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde
SMILESCc1cc(NCC2CCNCC2)c2[nH]c(CN3CCNC(C=O)C3)cc2c1
InChIInChI=1S/C21H31N5O/c1-15-8-17-10-18(12-26-7-6-23-19(13-26)14-27)25-21(17)20(9-15)24-11-16-2-4-22-5-3-16/h8-10,14,16,19,22-25H,2-7,11-13H2,1H3
InChIKeyUSTUSAOSTNJSLT-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.86
Rot. Bonds6

About 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde

4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde (PubChem CID 174787783) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde
PubChem CID174787783
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde
SMILESCc1cc(NCC2CCNCC2)c2[nH]c(CN3CCNC(C=O)C3)cc2c1
InChIInChI=1S/C21H31N5O/c1-15-8-17-10-18(12-26-7-6-23-19(13-26)14-27)25-21(17)20(9-15)24-11-16-2-4-22-5-3-16/h8-10,14,16,19,22-25H,2-7,11-13H2,1H3
InChIKeyUSTUSAOSTNJSLT-UHFFFAOYSA-N
XLogP1.86
TPSA72.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methyl-N-(piperidin-4-ylmethyl)aniline
CID 107582312
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
5-tert-butyl-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209791
5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile
CID 107931532
2-(piperazin-1-ylmethyl)-1H-indol-7-amine
CID 117183535
5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
CID 79708425
2-methyl-N-(piperidin-4-ylmethyl)-6-propan-2-ylpyrimidin-4-amine
CID 94076556
2-methyl-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 79708126
4-chloro-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 79018794
2-methyl-4-(piperidin-4-ylmethylamino)benzamide
CID 81279242
1-[[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]methyl]piperazine
CID 117438814
4-(piperidin-4-ylmethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136977753

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde?
The IUPAC name of 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde (CID 174787783) is 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde?
The canonical SMILES for 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde is Cc1cc(NCC2CCNCC2)c2[nH]c(CN3CCNC(C=O)C3)cc2c1.
What is the InChIKey of 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde?
The InChIKey is USTUSAOSTNJSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-15-8-17-10-18(12-26-7-6-23-19(13-26)14-27)25-21(17)20(9-15)24-11-16-2-4-22-5-3-16/h8-10,14,16,19,22-25H,2-7,11-13H2,1H3.
What are the key properties of 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde?
4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde has a molecular weight of 369.51 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-7-(piperidin-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174787783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).