[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate

C29H27N5O2 — CID 177380804

IUPAC[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate
SMILESO=C(NCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C29H27N5O2/c35-29(36-21-13-11-19(12-14-21)26-18-20-6-5-15-31-28(20)34-26)32-17-16-30-27-22-7-1-3-9-24(22)33-25-10-4-2-8-23(25)27/h1,3,5-7,9,11-15,18H,2,4,8,10,16-17H2,(H,30,33)(H,31,34)(H,32,35)
InChIKeySVEUUKFTMQGKNW-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.86
Rot. Bonds6

About [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate

[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate (PubChem CID 177380804) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate.

Molecular Properties

Compound Name[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate
PubChem CID177380804
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate
SMILESO=C(NCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C29H27N5O2/c35-29(36-21-13-11-19(12-14-21)26-18-20-6-5-15-31-28(20)34-26)32-17-16-30-27-22-7-1-3-9-24(22)33-25-10-4-2-8-23(25)27/h1,3,5-7,9,11-15,18H,2,4,8,10,16-17H2,(H,30,33)(H,31,34)(H,32,35)
InChIKeySVEUUKFTMQGKNW-UHFFFAOYSA-N
XLogP5.86
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.86
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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate?
The IUPAC name of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate (CID 177380804) is [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate.
What is the SMILES notation for [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate?
The canonical SMILES for [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate is O=C(NCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1.
What is the InChIKey of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate?
The InChIKey is SVEUUKFTMQGKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c35-29(36-21-13-11-19(12-14-21)26-18-20-6-5-15-31-28(20)34-26)32-17-16-30-27-22-7-1-3-9-24(22)33-25-10-4-2-8-23(25)27/h1,3,5-7,9,11-15,18H,2,4,8,10,16-17H2,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of [4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate?
[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate has a molecular weight of 477.57 g/mol, XLogP of 5.86, 6 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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate is sourced from PubChem (CID 177380804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).