(2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

C23H26ClN3O2 — CID 7910791

IUPAC(2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C23H26ClN3O2/c1-14(2)22(27-15(3)28)23(29)26-13-18(16-8-4-6-10-20(16)24)19-12-25-21-11-7-5-9-17(19)21/h4-12,14,18,22,25H,13H2,1-3H3,(H,26,29)(H,27,28)/t18-,22+/m1/s1
InChIKeyRRJFQMLLLQCTPQ-GCJKJVERSA-N
MW411.93 g/mol
LogP4.23
Rot. Bonds7

About (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

(2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide (PubChem CID 7910791) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
PubChem CID7910791
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name(2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C23H26ClN3O2/c1-14(2)22(27-15(3)28)23(29)26-13-18(16-8-4-6-10-20(16)24)19-12-25-21-11-7-5-9-17(19)21/h4-12,14,18,22,25H,13H2,1-3H3,(H,26,29)(H,27,28)/t18-,22+/m1/s1
InChIKeyRRJFQMLLLQCTPQ-GCJKJVERSA-N
XLogP4.23
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(carbamoylamino)-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]propanamide
CID 18158757
2-amino-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 120984721
(2S)-2-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-N-propan-2-ylpropanamide
CID 8645196
(2S)-2-amino-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-4-hydroxybutanamide
CID 166324533
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 51155316
(2R)-2-(carbamoylamino)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-phenylpropanamide
CID 51647307
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methoxypropanamide
CID 112844805
(2S)-2-[[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propanamide
CID 8645148
(2R)-N-carbamoyl-2-[[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propanamide
CID 8645145
ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 42911057
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 24634626
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]naphthalene-1-carboxamide
CID 154810722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide (CID 7910791) is (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide is CC(=O)N[C@H](C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide?
The InChIKey is RRJFQMLLLQCTPQ-GCJKJVERSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-14(2)22(27-15(3)28)23(29)26-13-18(16-8-4-6-10-20(16)24)19-12-25-21-11-7-5-9-17(19)21/h4-12,14,18,22,25H,13H2,1-3H3,(H,26,29)(H,27,28)/t18-,22+/m1/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide?
(2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide has a molecular weight of 411.93 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 7910791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).