(2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid

C44H43F2N5O5 — CID 159126777

IUPAC(2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid
SMILESC.COc1ccc(F)c(CCC(=O)c2ccc3c(c2)[nH]c2c(C)nccc23)c1.COc1ccc(F)c(CN)c1.Cc1nccc2c1[nH]c1cc(C(=O)O)ccc12
InChIInChI=1S/C22H19FN2O2.C13H10N2O2.C8H10FNO.CH4/c1-13-22-18(9-10-24-13)17-6-3-15(12-20(17)25-22)21(26)8-4-14-11-16(27-2)5-7-19(14)23;1-7-12-10(4-5-14-7)9-3-2-8(13(16)17)6-11(9)15-12;1-11-7-2-3-8(9)6(4-7)5-10;/h3,5-7,9-12,25H,4,8H2,1-2H3;2-6,15H,1H3,(H,16,17);2-4H,5,10H2,1H3;1H4
InChIKeyKGJMDLKKSPBHLJ-UHFFFAOYSA-N
MW759.85 g/mol
LogP9.64
Rot. Bonds8

About (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid

(2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid (PubChem CID 159126777) has the molecular formula C44H43F2N5O5 and a molecular weight of 759.85 g/mol. Its IUPAC name is (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name(2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid
PubChem CID159126777
Molecular FormulaC44H43F2N5O5
Molecular Weight759.85 g/mol
Exact Mass759.32
IUPAC Name(2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid
SMILESC.COc1ccc(F)c(CCC(=O)c2ccc3c(c2)[nH]c2c(C)nccc23)c1.COc1ccc(F)c(CN)c1.Cc1nccc2c1[nH]c1cc(C(=O)O)ccc12
InChIInChI=1S/C22H19FN2O2.C13H10N2O2.C8H10FNO.CH4/c1-13-22-18(9-10-24-13)17-6-3-15(12-20(17)25-22)21(26)8-4-14-11-16(27-2)5-7-19(14)23;1-7-12-10(4-5-14-7)9-3-2-8(13(16)17)6-11(9)15-12;1-11-7-2-3-8(9)6(4-7)5-10;/h3,5-7,9-12,25H,4,8H2,1-2H3;2-6,15H,1H3,(H,16,17);2-4H,5,10H2,1H3;1H4
InChIKeyKGJMDLKKSPBHLJ-UHFFFAOYSA-N
XLogP9.64
TPSA156.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.85
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid
CID 135234626
6-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]pyridine-3-carboxylic acid
CID 141522689
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682147
9-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]pyrido[3,4-b]indole-7-carboxamide
CID 121363748
methyl 2-hydroxy-3-[N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137661156
US9682968, Example-17-8
CID 90467897
(4-(1H-indole-6-carbonyl)piperazin-1-yl)(3''-methoxybiphenyl-4-yl)methanone
CID 46880461
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone
CID 46880498
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682158
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682160
methyl 2-hydroxy-3-[C-phenyl-N-[4-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]phenyl]carbonimidoyl]-1H-indole-6-carboxylate
CID 137634686
methyl 2-hydroxy-3-[C-phenyl-N-[4-[2-(piperazin-1-ylmethyl)pyrrol-1-yl]phenyl]carbonimidoyl]-1H-indole-6-carboxylate
CID 137635915

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid?
The IUPAC name of (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid (CID 159126777) is (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid is C.COc1ccc(F)c(CCC(=O)c2ccc3c(c2)[nH]c2c(C)nccc23)c1.COc1ccc(F)c(CN)c1.Cc1nccc2c1[nH]c1cc(C(=O)O)ccc12.
What is the InChIKey of (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid?
The InChIKey is KGJMDLKKSPBHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2.C13H10N2O2.C8H10FNO.CH4/c1-13-22-18(9-10-24-13)17-6-3-15(12-20(17)25-22)21(26)8-4-14-11-16(27-2)5-7-19(14)23;1-7-12-10(4-5-14-7)9-3-2-8(13(16)17)6-11(9)15-12;1-11-7-2-3-8(9)6(4-7)5-10;/h3,5-7,9-12,25H,4,8H2,1-2H3;2-6,15H,1H3,(H,16,17);2-4H,5,10H2,1H3;1H4.
What are the key properties of (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid?
(2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid has a molecular weight of 759.85 g/mol, XLogP of 9.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methoxyphenyl)methanamine;3-(2-fluoro-5-methoxyphenyl)-1-(1-methyl-9H-pyrido[3,4-b]indol-7-yl)propan-1-one;methane;1-methyl-9H-pyrido[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 159126777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).