[(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

C32H30ClN7O — CID 164885926

IUPAC[(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
SMILESCc1ccc2c(c1)cc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/t26-,29+/m0/s1
InChIKeyIRMSFVCDJOZKRF-LITSAYRRSA-N
MW564.09 g/mol
LogP6.01
Rot. Bonds6

About [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

[(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (PubChem CID 164885926) has the molecular formula C32H30ClN7O and a molecular weight of 564.09 g/mol. Its IUPAC name is [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
PubChem CID164885926
Molecular FormulaC32H30ClN7O
Molecular Weight564.09 g/mol
Exact Mass563.22
IUPAC Name[(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
SMILESCc1ccc2c(c1)cc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/t26-,29+/m0/s1
InChIKeyIRMSFVCDJOZKRF-LITSAYRRSA-N
XLogP6.01
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
The IUPAC name of [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (CID 164885926) is [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
The canonical SMILES for [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is Cc1ccc2c(c1)cc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
The InChIKey is IRMSFVCDJOZKRF-LITSAYRRSA-N. The full InChI is InChI=1S/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/t26-,29+/m0/s1.
What are the key properties of [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
[(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone has a molecular weight of 564.09 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is sourced from PubChem (CID 164885926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).