(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one

C22H18FN3O2 — CID 57384420

IUPAC(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESC#CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2cc(F)ccc21
InChIInChI=1S/C22H18FN3O2/c1-3-10-26-19-7-4-13(23)11-17(19)22(21(26)27)20-15(8-9-24-22)16-12-14(28-2)5-6-18(16)25-20/h1,4-7,11-12,24-25H,8-10H2,2H3/t22-/m0/s1
InChIKeyDXKIPZWQJWYOCO-QFIPXVFZSA-N
MW375.40 g/mol
LogP2.68
Rot. Bonds2

About (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one

(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one (PubChem CID 57384420) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
PubChem CID57384420
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESC#CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2cc(F)ccc21
InChIInChI=1S/C22H18FN3O2/c1-3-10-26-19-7-4-13(23)11-17(19)22(21(26)27)20-15(8-9-24-22)16-12-14(28-2)5-6-18(16)25-20/h1,4-7,11-12,24-25H,8-10H2,2H3/t22-/m0/s1
InChIKeyDXKIPZWQJWYOCO-QFIPXVFZSA-N
XLogP2.68
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
The IUPAC name of (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one (CID 57384420) is (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one.
What is the SMILES notation for (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
The canonical SMILES for (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one is C#CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2cc(F)ccc21.
What is the InChIKey of (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
The InChIKey is DXKIPZWQJWYOCO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-3-10-26-19-7-4-13(23)11-17(19)22(21(26)27)20-15(8-9-24-22)16-12-14(28-2)5-6-18(16)25-20/h1,4-7,11-12,24-25H,8-10H2,2H3/t22-/m0/s1.
What are the key properties of (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one has a molecular weight of 375.40 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one is sourced from PubChem (CID 57384420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).