1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol

C27H29ClN4O2 — CID 167207633

IUPAC1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1cc(-c2c(-c3ccc(OCCN(C)C)cc3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C27H29ClN4O2/c1-5-23(33)30-22-16-19(7-6-17(22)2)24-25-21(28)12-13-29-27(25)31-26(24)18-8-10-20(11-9-18)34-15-14-32(3)4/h5-13,16,23,30,33H,1,14-15H2,2-4H3,(H,29,31)
InChIKeyPNFQGIWXKYQREK-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.72
Rot. Bonds9

About 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol

1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol (PubChem CID 167207633) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol
PubChem CID167207633
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1cc(-c2c(-c3ccc(OCCN(C)C)cc3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C27H29ClN4O2/c1-5-23(33)30-22-16-19(7-6-17(22)2)24-25-21(28)12-13-29-27(25)31-26(24)18-8-10-20(11-9-18)34-15-14-32(3)4/h5-13,16,23,30,33H,1,14-15H2,2-4H3,(H,29,31)
InChIKeyPNFQGIWXKYQREK-UHFFFAOYSA-N
XLogP5.72
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol?
The IUPAC name of 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol (CID 167207633) is 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol.
What is the SMILES notation for 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol?
The canonical SMILES for 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol is C=CC(O)Nc1cc(-c2c(-c3ccc(OCCN(C)C)cc3)[nH]c3nccc(Cl)c23)ccc1C.
What is the InChIKey of 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol?
The InChIKey is PNFQGIWXKYQREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-5-23(33)30-22-16-19(7-6-17(22)2)24-25-21(28)12-13-29-27(25)31-26(24)18-8-10-20(11-9-18)34-15-14-32(3)4/h5-13,16,23,30,33H,1,14-15H2,2-4H3,(H,29,31).
What are the key properties of 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol?
1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol has a molecular weight of 477.01 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylanilino]prop-2-en-1-ol is sourced from PubChem (CID 167207633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).