(2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide

C34H41N5O2 — CID 10280867

IUPAC(2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)[C@@](Cc1cn(CN(C)C)c2ccccc12)(CN(C)C)NCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C34H41N5O2/c1-25(26-13-7-6-8-14-26)36-33(40)34(23-37(2)3,35-21-29-19-27-15-9-12-18-32(27)41-29)20-28-22-39(24-38(4)5)31-17-11-10-16-30(28)31/h6-19,22,25,35H,20-21,23-24H2,1-5H3,(H,36,40)/t25-,34+/m0/s1
InChIKeyNNTSKLGCKGDHGW-WNSROMTISA-N
MW551.74 g/mol
LogP5.42
Rot. Bonds12

About (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide

(2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 10280867) has the molecular formula C34H41N5O2 and a molecular weight of 551.74 g/mol. Its IUPAC name is (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide
PubChem CID10280867
Molecular FormulaC34H41N5O2
Molecular Weight551.74 g/mol
Exact Mass551.33
IUPAC Name(2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)[C@@](Cc1cn(CN(C)C)c2ccccc12)(CN(C)C)NCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C34H41N5O2/c1-25(26-13-7-6-8-14-26)36-33(40)34(23-37(2)3,35-21-29-19-27-15-9-12-18-32(27)41-29)20-28-22-39(24-38(4)5)31-17-11-10-16-30(28)31/h6-19,22,25,35H,20-21,23-24H2,1-5H3,(H,36,40)/t25-,34+/m0/s1
InChIKeyNNTSKLGCKGDHGW-WNSROMTISA-N
XLogP5.42
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.74
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide (CID 10280867) is (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide is C[C@H](NC(=O)[C@@](Cc1cn(CN(C)C)c2ccccc12)(CN(C)C)NCc1cc2ccccc2o1)c1ccccc1.
What is the InChIKey of (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is NNTSKLGCKGDHGW-WNSROMTISA-N. The full InChI is InChI=1S/C34H41N5O2/c1-25(26-13-7-6-8-14-26)36-33(40)34(23-37(2)3,35-21-29-19-27-15-9-12-18-32(27)41-29)20-28-22-39(24-38(4)5)31-17-11-10-16-30(28)31/h6-19,22,25,35H,20-21,23-24H2,1-5H3,(H,36,40)/t25-,34+/m0/s1.
What are the key properties of (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide?
(2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 551.74 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 10280867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).