(2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine

C25H23N5O — CID 10173112

IUPAC(2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine
SMILESN[C@H](CNc1cncc(Oc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H23N5O/c26-19(10-18-13-30-24-6-2-1-5-22(18)24)14-29-20-11-21(16-28-15-20)31-25-7-3-4-17-12-27-9-8-23(17)25/h1-9,11-13,15-16,19,29-30H,10,14,26H2/t19-/m0/s1
InChIKeyMVTVTYOUUHYCFU-IBGZPJMESA-N
MW409.49 g/mol
LogP4.89
Rot. Bonds7

About (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine

(2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine (PubChem CID 10173112) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine
PubChem CID10173112
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name(2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine
SMILESN[C@H](CNc1cncc(Oc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H23N5O/c26-19(10-18-13-30-24-6-2-1-5-22(18)24)14-29-20-11-21(16-28-15-20)31-25-7-3-4-17-12-27-9-8-23(17)25/h1-9,11-13,15-16,19,29-30H,10,14,26H2/t19-/m0/s1
InChIKeyMVTVTYOUUHYCFU-IBGZPJMESA-N
XLogP4.89
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine (CID 10173112) is (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine is N[C@H](CNc1cncc(Oc2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine?
The InChIKey is MVTVTYOUUHYCFU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23N5O/c26-19(10-18-13-30-24-6-2-1-5-22(18)24)14-29-20-11-21(16-28-15-20)31-25-7-3-4-17-12-27-9-8-23(17)25/h1-9,11-13,15-16,19,29-30H,10,14,26H2/t19-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine?
(2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine has a molecular weight of 409.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-5-yloxy-3-pyridinyl)propane-1,2-diamine is sourced from PubChem (CID 10173112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).