[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate

C33H34ClN5O2 — CID 177380811

IUPAC[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate
SMILESO=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C33H34ClN5O2/c34-24-13-16-27-30(21-24)38-28-10-4-3-9-26(28)31(27)35-17-5-1-2-6-18-37-33(40)41-25-14-11-22(12-15-25)29-20-23-8-7-19-36-32(23)39-29/h7-8,11-16,19-21H,1-6,9-10,17-18H2,(H,35,38)(H,36,39)(H,37,40)
InChIKeyGMGARMBFVHCLEI-UHFFFAOYSA-N
MW568.12 g/mol
LogP8.07
Rot. Bonds10

About [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate

[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate (PubChem CID 177380811) has the molecular formula C33H34ClN5O2 and a molecular weight of 568.12 g/mol. Its IUPAC name is [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate.

Molecular Properties

Compound Name[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate
PubChem CID177380811
Molecular FormulaC33H34ClN5O2
Molecular Weight568.12 g/mol
Exact Mass567.24
IUPAC Name[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate
SMILESO=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C33H34ClN5O2/c34-24-13-16-27-30(21-24)38-28-10-4-3-9-26(28)31(27)35-17-5-1-2-6-18-37-33(40)41-25-14-11-22(12-15-25)29-20-23-8-7-19-36-32(23)39-29/h7-8,11-16,19-21H,1-6,9-10,17-18H2,(H,35,38)(H,36,39)(H,37,40)
InChIKeyGMGARMBFVHCLEI-UHFFFAOYSA-N
XLogP8.07
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate?
The IUPAC name of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate (CID 177380811) is [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate.
What is the SMILES notation for [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate?
The canonical SMILES for [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate is O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1.
What is the InChIKey of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate?
The InChIKey is GMGARMBFVHCLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O2/c34-24-13-16-27-30(21-24)38-28-10-4-3-9-26(28)31(27)35-17-5-1-2-6-18-37-33(40)41-25-14-11-22(12-15-25)29-20-23-8-7-19-36-32(23)39-29/h7-8,11-16,19-21H,1-6,9-10,17-18H2,(H,35,38)(H,36,39)(H,37,40).
What are the key properties of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate?
[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate has a molecular weight of 568.12 g/mol, XLogP of 8.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate is sourced from PubChem (CID 177380811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).