methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C25H29N5O4 — CID 26231850

IUPACmethyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCO)cnc2n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C25H29N5O4/c1-15(9-11-31)28-18-12-20-22(29-16(2)32)23(25(33)34-3)30(24(20)27-14-18)10-8-17-13-26-21-7-5-4-6-19(17)21/h4-7,12-15,26,28,31H,8-11H2,1-3H3,(H,29,32)/t15-/m1/s1
InChIKeyZKVKCJJPVBKTQI-OAHLLOKOSA-N
MW463.54 g/mol
LogP3.69
Rot. Bonds9

About methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26231850) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26231850
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Namemethyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCO)cnc2n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C25H29N5O4/c1-15(9-11-31)28-18-12-20-22(29-16(2)32)23(25(33)34-3)30(24(20)27-14-18)10-8-17-13-26-21-7-5-4-6-19(17)21/h4-7,12-15,26,28,31H,8-11H2,1-3H3,(H,29,32)/t15-/m1/s1
InChIKeyZKVKCJJPVBKTQI-OAHLLOKOSA-N
XLogP3.69
TPSA121.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26231850) is methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCO)cnc2n1CCc1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZKVKCJJPVBKTQI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-15(9-11-31)28-18-12-20-22(29-16(2)32)23(25(33)34-3)30(24(20)27-14-18)10-8-17-13-26-21-7-5-4-6-19(17)21/h4-7,12-15,26,28,31H,8-11H2,1-3H3,(H,29,32)/t15-/m1/s1.
What are the key properties of methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 3.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26231850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).