(2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine

C23H22ClN5 — CID 23646974

IUPAC(2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
SMILESN[C@H](CNc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H22ClN5/c24-23-17(6-5-16-7-9-26-10-8-16)12-20(15-29-23)27-14-19(25)11-18-13-28-22-4-2-1-3-21(18)22/h1-10,12-13,15,19,27-28H,11,14,25H2/b6-5+/t19-/m0/s1
InChIKeyVCAXLNIRWGJTJA-UEKDZROGSA-N
MW403.92 g/mol
LogP4.76
Rot. Bonds7

About (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine

(2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine (PubChem CID 23646974) has the molecular formula C23H22ClN5 and a molecular weight of 403.92 g/mol. Its IUPAC name is (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
PubChem CID23646974
Molecular FormulaC23H22ClN5
Molecular Weight403.92 g/mol
Exact Mass403.16
IUPAC Name(2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
SMILESN[C@H](CNc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H22ClN5/c24-23-17(6-5-16-7-9-26-10-8-16)12-20(15-29-23)27-14-19(25)11-18-13-28-22-4-2-1-3-21(18)22/h1-10,12-13,15,19,27-28H,11,14,25H2/b6-5+/t19-/m0/s1
InChIKeyVCAXLNIRWGJTJA-UEKDZROGSA-N
XLogP4.76
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
CID 87648295
tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate
CID 91192352
(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol
CID 141276823
3-(1H-indol-3-yl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine
CID 67062617
(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-pyridin-2-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
CID 10287078
(2S)-1-(1H-indol-3-yl)-3-(6-pyridin-4-ylquinolin-3-yl)oxypropan-2-amine
CID 10150682
1-(1H-indol-3-yl)butan-2-amine
CID 8367
[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate
CID 91308053
5-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 23654593
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
1-(1H-indol-3-yl)-5-iodopentan-2-amine
CID 130234748
4-N-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]phenyl]pyrimidine-2,4-diamine
CID 10172595

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine (CID 23646974) is (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine is N[C@H](CNc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine?
The InChIKey is VCAXLNIRWGJTJA-UEKDZROGSA-N. The full InChI is InChI=1S/C23H22ClN5/c24-23-17(6-5-16-7-9-26-10-8-16)12-20(15-29-23)27-14-19(25)11-18-13-28-22-4-2-1-3-21(18)22/h1-10,12-13,15,19,27-28H,11,14,25H2/b6-5+/t19-/m0/s1.
What are the key properties of (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine?
(2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine has a molecular weight of 403.92 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine is sourced from PubChem (CID 23646974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).