(3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde

C15H18ClN3O — CID 174447566

IUPAC(3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde
SMILESC[C@H]1C(C=O)NCCN1Cc1ccc2c(Cl)c[nH]c2c1
InChIInChI=1S/C15H18ClN3O/c1-10-15(9-20)17-4-5-19(10)8-11-2-3-12-13(16)7-18-14(12)6-11/h2-3,6-7,9-10,15,17-18H,4-5,8H2,1H3/t10-,15?/m0/s1
InChIKeySAHNUYKCWHYMGA-MYHCZTBNSA-N
MW291.78 g/mol
LogP2.18
Rot. Bonds3

About (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde

(3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde (PubChem CID 174447566) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde
PubChem CID174447566
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name(3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde
SMILESC[C@H]1C(C=O)NCCN1Cc1ccc2c(Cl)c[nH]c2c1
InChIInChI=1S/C15H18ClN3O/c1-10-15(9-20)17-4-5-19(10)8-11-2-3-12-13(16)7-18-14(12)6-11/h2-3,6-7,9-10,15,17-18H,4-5,8H2,1H3/t10-,15?/m0/s1
InChIKeySAHNUYKCWHYMGA-MYHCZTBNSA-N
XLogP2.18
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one
CID 54160235
1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde
CID 174447527
1-(3-chloro-1H-indol-6-yl)propan-1-one
CID 69029999
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031
(2S)-1-[(3-chloro-4-methylphenyl)methyl]-2-methylpiperazine;hydrochloride
CID 120839112
2-[1-[(3-chloro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 69347794
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 107888732
1-[(3-chloro-4-fluorophenyl)methyl]-2,3-dimethylpiperidin-4-one
CID 79406732
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171
(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
6-[(2-methoxyethylamino)methyl]-1H-indole-3-carbaldehyde
CID 22139320

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde?
The IUPAC name of (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde (CID 174447566) is (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde.
What is the SMILES notation for (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde?
The canonical SMILES for (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde is C[C@H]1C(C=O)NCCN1Cc1ccc2c(Cl)c[nH]c2c1.
What is the InChIKey of (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde?
The InChIKey is SAHNUYKCWHYMGA-MYHCZTBNSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-10-15(9-20)17-4-5-19(10)8-11-2-3-12-13(16)7-18-14(12)6-11/h2-3,6-7,9-10,15,17-18H,4-5,8H2,1H3/t10-,15?/m0/s1.
What are the key properties of (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde?
(3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde has a molecular weight of 291.78 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174447566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).