5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one

C26H26N4O2 — CID 23647550

IUPAC5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIInChI=1S/C26H26N4O2/c1-26(2)22-11-16(7-8-24(22)30-25(26)31)17-10-20(14-28-12-17)32-15-19(27)9-18-13-29-23-6-4-3-5-21(18)23/h3-8,10-14,19,29H,9,15,27H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyGKTSMLVSOHUGPB-IBGZPJMESA-N
MW426.52 g/mol
LogP4.41
Rot. Bonds6

About 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one

5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 23647550) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID23647550
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIInChI=1S/C26H26N4O2/c1-26(2)22-11-16(7-8-24(22)30-25(26)31)17-10-20(14-28-12-17)32-15-19(27)9-18-13-29-23-6-4-3-5-21(18)23/h3-8,10-14,19,29H,9,15,27H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyGKTSMLVSOHUGPB-IBGZPJMESA-N
XLogP4.41
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one (CID 23647550) is 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21.
What is the InChIKey of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is GKTSMLVSOHUGPB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N4O2/c1-26(2)22-11-16(7-8-24(22)30-25(26)31)17-10-20(14-28-12-17)32-15-19(27)9-18-13-29-23-6-4-3-5-21(18)23/h3-8,10-14,19,29H,9,15,27H2,1-2H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one?
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 426.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 23647550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).