5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine

C27H34FN5 — CID 167072907

IUPAC5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine
SMILESC=C(CC)N1[C@H](c2ccc(NCCN3CCC(F)C3)nc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C27H34FN5/c1-4-18(2)33-19(3)15-23-22-7-5-6-8-24(22)31-26(23)27(33)20-9-10-25(30-16-20)29-12-14-32-13-11-21(28)17-32/h5-10,16,19,21,27,31H,2,4,11-15,17H2,1,3H3,(H,29,30)/t19-,21?,27-/m1/s1
InChIKeyDOAKUIPFFNHWIV-IKHXMFJBSA-N
MW447.60 g/mol
LogP5.28
Rot. Bonds7

About 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine

5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine (PubChem CID 167072907) has the molecular formula C27H34FN5 and a molecular weight of 447.60 g/mol. Its IUPAC name is 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine
PubChem CID167072907
Molecular FormulaC27H34FN5
Molecular Weight447.60 g/mol
Exact Mass447.28
IUPAC Name5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine
SMILESC=C(CC)N1[C@H](c2ccc(NCCN3CCC(F)C3)nc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C27H34FN5/c1-4-18(2)33-19(3)15-23-22-7-5-6-8-24(22)31-26(23)27(33)20-9-10-25(30-16-20)29-12-14-32-13-11-21(28)17-32/h5-10,16,19,21,27,31H,2,4,11-15,17H2,1,3H3,(H,29,30)/t19-,21?,27-/m1/s1
InChIKeyDOAKUIPFFNHWIV-IKHXMFJBSA-N
XLogP5.28
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine?
The IUPAC name of 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine (CID 167072907) is 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine is C=C(CC)N1[C@H](c2ccc(NCCN3CCC(F)C3)nc2)c2[nH]c3ccccc3c2C[C@H]1C.
What is the InChIKey of 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine?
The InChIKey is DOAKUIPFFNHWIV-IKHXMFJBSA-N. The full InChI is InChI=1S/C27H34FN5/c1-4-18(2)33-19(3)15-23-22-7-5-6-8-24(22)31-26(23)27(33)20-9-10-25(30-16-20)29-12-14-32-13-11-21(28)17-32/h5-10,16,19,21,27,31H,2,4,11-15,17H2,1,3H3,(H,29,30)/t19-,21?,27-/m1/s1.
What are the key properties of 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine?
5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine has a molecular weight of 447.60 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 167072907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).