1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid

C28H26ClN5O5S — CID 54585238

IUPAC1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(OCC4(C(=O)O)CC4)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C28H26ClN5O5S/c1-34-9-6-20-23(13-34)40-26(33-20)25(36)32-21-12-17(39-14-28(7-8-28)27(37)38)3-5-19(21)31-24(35)22-11-15-10-16(29)2-4-18(15)30-22/h2-5,10-12,30H,6-9,13-14H2,1H3,(H,31,35)(H,32,36)(H,37,38)
InChIKeyWQSMEQHTYKBKSS-UHFFFAOYSA-N
MW580.07 g/mol
LogP5.01
Rot. Bonds8

About 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid

1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 54585238) has the molecular formula C28H26ClN5O5S and a molecular weight of 580.07 g/mol. Its IUPAC name is 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID54585238
Molecular FormulaC28H26ClN5O5S
Molecular Weight580.07 g/mol
Exact Mass579.13
IUPAC Name1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(OCC4(C(=O)O)CC4)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C28H26ClN5O5S/c1-34-9-6-20-23(13-34)40-26(33-20)25(36)32-21-12-17(39-14-28(7-8-28)27(37)38)3-5-19(21)31-24(35)22-11-15-10-16(29)2-4-18(15)30-22/h2-5,10-12,30H,6-9,13-14H2,1H3,(H,31,35)(H,32,36)(H,37,38)
InChIKeyWQSMEQHTYKBKSS-UHFFFAOYSA-N
XLogP5.01
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.07
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 54585238) is 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid is CN1CCc2nc(C(=O)Nc3cc(OCC4(C(=O)O)CC4)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.
What is the InChIKey of 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is WQSMEQHTYKBKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O5S/c1-34-9-6-20-23(13-34)40-26(33-20)25(36)32-21-12-17(39-14-28(7-8-28)27(37)38)3-5-19(21)31-24(35)22-11-15-10-16(29)2-4-18(15)30-22/h2-5,10-12,30H,6-9,13-14H2,1H3,(H,31,35)(H,32,36)(H,37,38).
What are the key properties of 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid?
1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 580.07 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54585238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).