(4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile

C20H17N3O2 — CID 102222726

IUPAC(4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile
SMILESCOc1cccc2c1OC(N)=C(C#N)[C@H]2c1c[nH]c2ccc(C)cc12
InChIInChI=1S/C20H17N3O2/c1-11-6-7-16-13(8-11)15(10-23-16)18-12-4-3-5-17(24-2)19(12)25-20(22)14(18)9-21/h3-8,10,18,23H,22H2,1-2H3/t18-/m0/s1
InChIKeyGMUILHKEUVENLU-SFHVURJKSA-N
MW331.38 g/mol
LogP3.70
Rot. Bonds2

About (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile

(4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile (PubChem CID 102222726) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile
PubChem CID102222726
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name(4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile
SMILESCOc1cccc2c1OC(N)=C(C#N)[C@H]2c1c[nH]c2ccc(C)cc12
InChIInChI=1S/C20H17N3O2/c1-11-6-7-16-13(8-11)15(10-23-16)18-12-4-3-5-17(24-2)19(12)25-20(22)14(18)9-21/h3-8,10,18,23H,22H2,1-2H3/t18-/m0/s1
InChIKeyGMUILHKEUVENLU-SFHVURJKSA-N
XLogP3.70
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3,4,5-trimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 16738445
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(4R)-2-amino-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 1135142
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide
CID 69002066
2-amino-4-(5-methyl-2-phenyl-1H-indol-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 135391950
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile
CID 10268521
2-amino-4-(2,3-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888646
2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 155813506

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile (CID 102222726) is (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile is COc1cccc2c1OC(N)=C(C#N)[C@H]2c1c[nH]c2ccc(C)cc12.
What is the InChIKey of (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile?
The InChIKey is GMUILHKEUVENLU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-11-6-7-16-13(8-11)15(10-23-16)18-12-4-3-5-17(24-2)19(12)25-20(22)14(18)9-21/h3-8,10,18,23H,22H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile?
(4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 102222726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).