N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide

C23H31N5O2 — CID 95855266

IUPACN-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CN(Cc2cn(C)nc2C)C[C@@H]1c1cn(C)c2ccc(OC)cc12
InChIInChI=1S/C23H31N5O2/c1-6-23(29)24-21-14-28(11-16-10-27(4)25-15(16)2)13-20(21)19-12-26(3)22-8-7-17(30-5)9-18(19)22/h7-10,12,20-21H,6,11,13-14H2,1-5H3,(H,24,29)/t20-,21+/m1/s1
InChIKeyMDRBHIMMIADBDV-RTWAWAEBSA-N
MW409.53 g/mol
LogP2.72
Rot. Bonds6

About N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide

N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide (PubChem CID 95855266) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide
PubChem CID95855266
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CN(Cc2cn(C)nc2C)C[C@@H]1c1cn(C)c2ccc(OC)cc12
InChIInChI=1S/C23H31N5O2/c1-6-23(29)24-21-14-28(11-16-10-27(4)25-15(16)2)13-20(21)19-12-26(3)22-8-7-17(30-5)9-18(19)22/h7-10,12,20-21H,6,11,13-14H2,1-5H3,(H,24,29)/t20-,21+/m1/s1
InChIKeyMDRBHIMMIADBDV-RTWAWAEBSA-N
XLogP2.72
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide (CID 95855266) is N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide is CCC(=O)N[C@H]1CN(Cc2cn(C)nc2C)C[C@@H]1c1cn(C)c2ccc(OC)cc12.
What is the InChIKey of N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide?
The InChIKey is MDRBHIMMIADBDV-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-6-23(29)24-21-14-28(11-16-10-27(4)25-15(16)2)13-20(21)19-12-26(3)22-8-7-17(30-5)9-18(19)22/h7-10,12,20-21H,6,11,13-14H2,1-5H3,(H,24,29)/t20-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide?
N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide has a molecular weight of 409.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 95855266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).