7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol

C30H43FN4O3S2 — CID 166140147

IUPAC7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol
SMILESC=S(C)Cc1ccc(-c2c(C(=O)O)[nH]c3c(C(C)N(C=O)/C=C(/CCCN)NC)cccc23)cc1F.CC.CS
InChIInChI=1S/C27H33FN4O3S.C2H6.CH4S/c1-17(32(16-33)14-20(30-2)7-6-12-29)21-8-5-9-22-24(26(27(34)35)31-25(21)22)18-10-11-19(15-36(3)4)23(28)13-18;2*1-2/h5,8-11,13-14,16-17,30-31H,3,6-7,12,15,29H2,1-2,4H3,(H,34,35);1-2H3;2H,1H3/b20-14-;;
InChIKeyNJFLXJYSBHWJLY-MUYPCZNDSA-N
MW590.83 g/mol
LogP6.39
Rot. Bonds12

About 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol

7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol (PubChem CID 166140147) has the molecular formula C30H43FN4O3S2 and a molecular weight of 590.83 g/mol. Its IUPAC name is 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol.

Molecular Properties

Compound Name7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol
PubChem CID166140147
Molecular FormulaC30H43FN4O3S2
Molecular Weight590.83 g/mol
Exact Mass590.28
IUPAC Name7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol
SMILESC=S(C)Cc1ccc(-c2c(C(=O)O)[nH]c3c(C(C)N(C=O)/C=C(/CCCN)NC)cccc23)cc1F.CC.CS
InChIInChI=1S/C27H33FN4O3S.C2H6.CH4S/c1-17(32(16-33)14-20(30-2)7-6-12-29)21-8-5-9-22-24(26(27(34)35)31-25(21)22)18-10-11-19(15-36(3)4)23(28)13-18;2*1-2/h5,8-11,13-14,16-17,30-31H,3,6-7,12,15,29H2,1-2,4H3,(H,34,35);1-2H3;2H,1H3/b20-14-;;
InChIKeyNJFLXJYSBHWJLY-MUYPCZNDSA-N
XLogP6.39
TPSA111.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.83
LogP ≤ 56.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol?
The IUPAC name of 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol (CID 166140147) is 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol.
What is the SMILES notation for 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol?
The canonical SMILES for 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol is C=S(C)Cc1ccc(-c2c(C(=O)O)[nH]c3c(C(C)N(C=O)/C=C(/CCCN)NC)cccc23)cc1F.CC.CS.
What is the InChIKey of 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol?
The InChIKey is NJFLXJYSBHWJLY-MUYPCZNDSA-N. The full InChI is InChI=1S/C27H33FN4O3S.C2H6.CH4S/c1-17(32(16-33)14-20(30-2)7-6-12-29)21-8-5-9-22-24(26(27(34)35)31-25(21)22)18-10-11-19(15-36(3)4)23(28)13-18;2*1-2/h5,8-11,13-14,16-17,30-31H,3,6-7,12,15,29H2,1-2,4H3,(H,34,35);1-2H3;2H,1H3/b20-14-;;.
What are the key properties of 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol?
7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol has a molecular weight of 590.83 g/mol, XLogP of 6.39, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol is sourced from PubChem (CID 166140147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).