methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H34N4O4 — CID 26142564

IUPACmethyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3Cc4ccccc4C3)cc12
InChIInChI=1S/C28H34N4O4/c1-4-17(2)27(33)31-24-23-14-21(30-20-12-18-8-5-6-9-19(18)13-20)15-29-26(23)32(25(24)28(34)35-3)16-22-10-7-11-36-22/h5-6,8-9,14-15,17,20,22,30H,4,7,10-13,16H2,1-3H3,(H,31,33)/t17-,22+/m0/s1
InChIKeyFQFSAYLIZKVUHM-HTAPYJJXSA-N
MW490.60 g/mol
LogP4.57
Rot. Bonds8

About methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26142564) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26142564
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Namemethyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3Cc4ccccc4C3)cc12
InChIInChI=1S/C28H34N4O4/c1-4-17(2)27(33)31-24-23-14-21(30-20-12-18-8-5-6-9-19(18)13-20)15-29-26(23)32(25(24)28(34)35-3)16-22-10-7-11-36-22/h5-6,8-9,14-15,17,20,22,30H,4,7,10-13,16H2,1-3H3,(H,31,33)/t17-,22+/m0/s1
InChIKeyFQFSAYLIZKVUHM-HTAPYJJXSA-N
XLogP4.57
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26142564) is methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3Cc4ccccc4C3)cc12.
What is the InChIKey of methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FQFSAYLIZKVUHM-HTAPYJJXSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-4-17(2)27(33)31-24-23-14-21(30-20-12-18-8-5-6-9-19(18)13-20)15-29-26(23)32(25(24)28(34)35-3)16-22-10-7-11-36-22/h5-6,8-9,14-15,17,20,22,30H,4,7,10-13,16H2,1-3H3,(H,31,33)/t17-,22+/m0/s1.
What are the key properties of methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26142564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).