trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid

C31H33N5O5 — CID 176667423

IUPACtrans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1[C@@H]([C@H]1C[C@@H]1C(=O)O)n1cc2ccc(C#N)c(OC3CC(N4CCOCC4)C3)c2n1
InChIInChI=1S/C31H33N5O5/c1-17-11-25(39-2)26(22-5-6-33-27(17)22)29(23-14-24(23)31(37)38)36-16-19-4-3-18(15-32)30(28(19)34-36)41-21-12-20(13-21)35-7-9-40-10-8-35/h3-6,11,16,20-21,23-24,29,33H,7-10,12-14H2,1-2H3,(H,37,38)/t20?,21?,23-,24-,29+/m0/s1
InChIKeyKSPPMMJAHSNZCL-FZXACYCESA-N
MW555.64 g/mol
LogP4.26
Rot. Bonds8

About trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 176667423) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID176667423
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Nametrans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1[C@@H]([C@H]1C[C@@H]1C(=O)O)n1cc2ccc(C#N)c(OC3CC(N4CCOCC4)C3)c2n1
InChIInChI=1S/C31H33N5O5/c1-17-11-25(39-2)26(22-5-6-33-27(17)22)29(23-14-24(23)31(37)38)36-16-19-4-3-18(15-32)30(28(19)34-36)41-21-12-20(13-21)35-7-9-40-10-8-35/h3-6,11,16,20-21,23-24,29,33H,7-10,12-14H2,1-2H3,(H,37,38)/t20?,21?,23-,24-,29+/m0/s1
InChIKeyKSPPMMJAHSNZCL-FZXACYCESA-N
XLogP4.26
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid (CID 176667423) is trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid is COc1cc(C)c2[nH]ccc2c1[C@@H]([C@H]1C[C@@H]1C(=O)O)n1cc2ccc(C#N)c(OC3CC(N4CCOCC4)C3)c2n1.
What is the InChIKey of trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KSPPMMJAHSNZCL-FZXACYCESA-N. The full InChI is InChI=1S/C31H33N5O5/c1-17-11-25(39-2)26(22-5-6-33-27(17)22)29(23-14-24(23)31(37)38)36-16-19-4-3-18(15-32)30(28(19)34-36)41-21-12-20(13-21)35-7-9-40-10-8-35/h3-6,11,16,20-21,23-24,29,33H,7-10,12-14H2,1-2H3,(H,37,38)/t20?,21?,23-,24-,29+/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 555.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(R)-[6-cyano-7-(3-morpholin-4-ylcyclobutyl)oxyindazol-2-yl]-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 176667423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).