[4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine

C19H23ClN4 — CID 130439836

IUPAC[4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine
SMILESNCC1(C2=CC=C(Cl)CC2)CCN(c2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C19H23ClN4/c20-15-3-1-14(2-4-15)19(13-21)7-11-24(12-8-19)17-6-10-23-18-16(17)5-9-22-18/h1,3,5-6,9-10H,2,4,7-8,11-13,21H2,(H,22,23)
InChIKeyDHLMGYWXQIIJIL-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.95
Rot. Bonds3

About [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine

[4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine (PubChem CID 130439836) has the molecular formula C19H23ClN4 and a molecular weight of 342.87 g/mol. Its IUPAC name is [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine
PubChem CID130439836
Molecular FormulaC19H23ClN4
Molecular Weight342.87 g/mol
Exact Mass342.16
IUPAC Name[4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine
SMILESNCC1(C2=CC=C(Cl)CC2)CCN(c2ccnc3[nH]ccc23)CC1
InChIInChI=1S/C19H23ClN4/c20-15-3-1-14(2-4-15)19(13-21)7-11-24(12-8-19)17-6-10-23-18-16(17)5-9-22-18/h1,3,5-6,9-10H,2,4,7-8,11-13,21H2,(H,22,23)
InChIKeyDHLMGYWXQIIJIL-UHFFFAOYSA-N
XLogP3.95
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine (CID 130439836) is [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine is NCC1(C2=CC=C(Cl)CC2)CCN(c2ccnc3[nH]ccc23)CC1.
What is the InChIKey of [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine?
The InChIKey is DHLMGYWXQIIJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4/c20-15-3-1-14(2-4-15)19(13-21)7-11-24(12-8-19)17-6-10-23-18-16(17)5-9-22-18/h1,3,5-6,9-10H,2,4,7-8,11-13,21H2,(H,22,23).
What are the key properties of [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine?
[4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine has a molecular weight of 342.87 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 130439836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).