(E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine

C23H29N5O2 — CID 166723374

IUPAC(E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine
SMILESC=NN/C=C(\C)c1nccc2[nH]c3cc(OCCCN4CCCC4)c(OC)cc3c12
InChIInChI=1S/C23H29N5O2/c1-16(15-26-24-2)23-22-17-13-20(29-3)21(14-19(17)27-18(22)7-8-25-23)30-12-6-11-28-9-4-5-10-28/h7-8,13-15,26-27H,2,4-6,9-12H2,1,3H3/b16-15+
InChIKeyQKCUBVTWHJHCCN-FOCLMDBBSA-N
MW407.52 g/mol
LogP4.16
Rot. Bonds9

About (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine

(E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine (PubChem CID 166723374) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine
PubChem CID166723374
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine
SMILESC=NN/C=C(\C)c1nccc2[nH]c3cc(OCCCN4CCCC4)c(OC)cc3c12
InChIInChI=1S/C23H29N5O2/c1-16(15-26-24-2)23-22-17-13-20(29-3)21(14-19(17)27-18(22)7-8-25-23)30-12-6-11-28-9-4-5-10-28/h7-8,13-15,26-27H,2,4-6,9-12H2,1,3H3/b16-15+
InChIKeyQKCUBVTWHJHCCN-FOCLMDBBSA-N
XLogP4.16
TPSA74.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-1-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 137356382
N,N-diethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-amine
CID 137356420
8-methoxy-N-[(2S)-1-methoxypropan-2-yl]-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-amine
CID 137356287
1-(cyclopenten-1-yl)-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 137356310
(3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol
CID 137356473
1-(2-ethyl-4-pyridinyl)-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 158382631
4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
CID 137356172
4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
CID 137356284
1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 166723373
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrimido[5,4-b]indole
CID 137356427
2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-10H-acridin-9-one
CID 130345698
3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride
CID 137356805

Frequently Asked Questions

What is the IUPAC name of (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine?
The IUPAC name of (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine (CID 166723374) is (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine.
What is the SMILES notation for (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine?
The canonical SMILES for (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine is C=NN/C=C(\C)c1nccc2[nH]c3cc(OCCCN4CCCC4)c(OC)cc3c12.
What is the InChIKey of (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine?
The InChIKey is QKCUBVTWHJHCCN-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(15-26-24-2)23-22-17-13-20(29-3)21(14-19(17)27-18(22)7-8-25-23)30-12-6-11-28-9-4-5-10-28/h7-8,13-15,26-27H,2,4-6,9-12H2,1,3H3/b16-15+.
What are the key properties of (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine?
(E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine has a molecular weight of 407.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]-N-(methylideneamino)prop-1-en-1-amine is sourced from PubChem (CID 166723374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).