6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one

C23H20N4O3 — CID 23647547

IUPAC6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H20N4O3/c24-17(7-16-11-26-20-4-2-1-3-19(16)20)13-29-18-8-15(10-25-12-18)14-5-6-21-22(9-14)30-23(28)27-21/h1-6,8-12,17,26H,7,13,24H2,(H,27,28)/t17-/m0/s1
InChIKeyKAKGFGCTONHQJW-KRWDZBQOSA-N
MW400.44 g/mol
LogP3.61
Rot. Bonds6

About 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one

6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one (PubChem CID 23647547) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one
PubChem CID23647547
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H20N4O3/c24-17(7-16-11-26-20-4-2-1-3-19(16)20)13-29-18-8-15(10-25-12-18)14-5-6-21-22(9-14)30-23(28)27-21/h1-6,8-12,17,26H,7,13,24H2,(H,27,28)/t17-/m0/s1
InChIKeyKAKGFGCTONHQJW-KRWDZBQOSA-N
XLogP3.61
TPSA109.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one (CID 23647547) is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one is N[C@H](COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KAKGFGCTONHQJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-17(7-16-11-26-20-4-2-1-3-19(16)20)13-29-18-8-15(10-25-12-18)14-5-6-21-22(9-14)30-23(28)27-21/h1-6,8-12,17,26H,7,13,24H2,(H,27,28)/t17-/m0/s1.
What are the key properties of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one?
6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 400.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 23647547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).