7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol

C29H36FN3O6S2 — CID 166140230

IUPAC7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol
SMILESCO/C(=C\N(C=O)[C@@H](C)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)CCC1(N)CC1.CS
InChIInChI=1S/C28H32FN3O6S.CH4S/c1-17(32(16-33)14-20(38-2)9-10-28(30)11-12-28)21-5-4-6-22-24(26(27(34)35)31-25(21)22)18-7-8-19(23(29)13-18)15-39(3,36)37;1-2/h4-8,13-14,16-17,31H,9-12,15,30H2,1-3H3,(H,34,35);2H,1H3/b20-14-;/t17-;/m0./s1
InChIKeyBWXSCFRGGYXOQJ-DTYVPALASA-N
MW605.75 g/mol
LogP5.04
Rot. Bonds12

About 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol

7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol (PubChem CID 166140230) has the molecular formula C29H36FN3O6S2 and a molecular weight of 605.75 g/mol. Its IUPAC name is 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol.

Molecular Properties

Compound Name7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol
PubChem CID166140230
Molecular FormulaC29H36FN3O6S2
Molecular Weight605.75 g/mol
Exact Mass605.20
IUPAC Name7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol
SMILESCO/C(=C\N(C=O)[C@@H](C)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)CCC1(N)CC1.CS
InChIInChI=1S/C28H32FN3O6S.CH4S/c1-17(32(16-33)14-20(38-2)9-10-28(30)11-12-28)21-5-4-6-22-24(26(27(34)35)31-25(21)22)18-7-8-19(23(29)13-18)15-39(3,36)37;1-2/h4-8,13-14,16-17,31H,9-12,15,30H2,1-3H3,(H,34,35);2H,1H3/b20-14-;/t17-;/m0./s1
InChIKeyBWXSCFRGGYXOQJ-DTYVPALASA-N
XLogP5.04
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol?
The IUPAC name of 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol (CID 166140230) is 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol.
What is the SMILES notation for 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol?
The canonical SMILES for 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol is CO/C(=C\N(C=O)[C@@H](C)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)CCC1(N)CC1.CS.
What is the InChIKey of 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol?
The InChIKey is BWXSCFRGGYXOQJ-DTYVPALASA-N. The full InChI is InChI=1S/C28H32FN3O6S.CH4S/c1-17(32(16-33)14-20(38-2)9-10-28(30)11-12-28)21-5-4-6-22-24(26(27(34)35)31-25(21)22)18-7-8-19(23(29)13-18)15-39(3,36)37;1-2/h4-8,13-14,16-17,31H,9-12,15,30H2,1-3H3,(H,34,35);2H,1H3/b20-14-;/t17-;/m0./s1.
What are the key properties of 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol?
7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol has a molecular weight of 605.75 g/mol, XLogP of 5.04, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol is sourced from PubChem (CID 166140230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).