methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate

C22H23N3O3 — CID 122572239

IUPACmethyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3cccc(C(=O)NC[C@@H]4CCCN4)c3)cc2[nH]1
InChIInChI=1S/C22H23N3O3/c1-28-22(27)20-12-16-8-7-15(11-19(16)25-20)14-4-2-5-17(10-14)21(26)24-13-18-6-3-9-23-18/h2,4-5,7-8,10-12,18,23,25H,3,6,9,13H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyQPENKERDNYYJKL-SFHVURJKSA-N
MW377.44 g/mol
LogP3.10
Rot. Bonds5

About methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate

methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate (PubChem CID 122572239) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate
PubChem CID122572239
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3cccc(C(=O)NC[C@@H]4CCCN4)c3)cc2[nH]1
InChIInChI=1S/C22H23N3O3/c1-28-22(27)20-12-16-8-7-15(11-19(16)25-20)14-4-2-5-17(10-14)21(26)24-13-18-6-3-9-23-18/h2,4-5,7-8,10-12,18,23,25H,3,6,9,13H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyQPENKERDNYYJKL-SFHVURJKSA-N
XLogP3.10
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate (CID 122572239) is methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate is COC(=O)c1cc2ccc(-c3cccc(C(=O)NC[C@@H]4CCCN4)c3)cc2[nH]1.
What is the InChIKey of methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate?
The InChIKey is QPENKERDNYYJKL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-28-22(27)20-12-16-8-7-15(11-19(16)25-20)14-4-2-5-17(10-14)21(26)24-13-18-6-3-9-23-18/h2,4-5,7-8,10-12,18,23,25H,3,6,9,13H2,1H3,(H,24,26)/t18-/m0/s1.
What are the key properties of methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate?
methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 122572239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).