(2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine

C24H23ClN4 — CID 10237709

IUPAC(2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine
SMILESN[C@H](CCc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H23ClN4/c25-24-19(7-5-17-9-11-27-12-10-17)13-18(15-29-24)6-8-21(26)14-20-16-28-23-4-2-1-3-22(20)23/h1-5,7,9-13,15-16,21,28H,6,8,14,26H2/b7-5+/t21-/m1/s1
InChIKeyCFYHQUNHGODMIT-GZNAHNRGSA-N
MW402.93 g/mol
LogP5.28
Rot. Bonds7

About (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine

(2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine (PubChem CID 10237709) has the molecular formula C24H23ClN4 and a molecular weight of 402.93 g/mol. Its IUPAC name is (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine.

Molecular Properties

Compound Name(2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine
PubChem CID10237709
Molecular FormulaC24H23ClN4
Molecular Weight402.93 g/mol
Exact Mass402.16
IUPAC Name(2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine
SMILESN[C@H](CCc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H23ClN4/c25-24-19(7-5-17-9-11-27-12-10-17)13-18(15-29-24)6-8-21(26)14-20-16-28-23-4-2-1-3-22(20)23/h1-5,7,9-13,15-16,21,28H,6,8,14,26H2/b7-5+/t21-/m1/s1
InChIKeyCFYHQUNHGODMIT-GZNAHNRGSA-N
XLogP5.28
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine?
The IUPAC name of (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine (CID 10237709) is (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine.
What is the SMILES notation for (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine?
The canonical SMILES for (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine is N[C@H](CCc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine?
The InChIKey is CFYHQUNHGODMIT-GZNAHNRGSA-N. The full InChI is InChI=1S/C24H23ClN4/c25-24-19(7-5-17-9-11-27-12-10-17)13-18(15-29-24)6-8-21(26)14-20-16-28-23-4-2-1-3-22(20)23/h1-5,7,9-13,15-16,21,28H,6,8,14,26H2/b7-5+/t21-/m1/s1.
What are the key properties of (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine?
(2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine has a molecular weight of 402.93 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-1-(1H-indol-3-yl)butan-2-amine is sourced from PubChem (CID 10237709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).