(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid

C18H23N3O5 — CID 29137217

IUPAC(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCCOC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3c(OC)cccc23)CC1
InChIInChI=1S/C18H23N3O5/c1-3-26-18(24)21-9-7-20(8-10-21)16(17(22)23)13-11-19-15-12(13)5-4-6-14(15)25-2/h4-6,11,16,19H,3,7-10H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyBWZFKNABMTULKR-MRXNPFEDSA-N
MW361.40 g/mol
LogP2.08
Rot. Bonds5

About (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid

(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 29137217) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
PubChem CID29137217
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCCOC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3c(OC)cccc23)CC1
InChIInChI=1S/C18H23N3O5/c1-3-26-18(24)21-9-7-20(8-10-21)16(17(22)23)13-11-19-15-12(13)5-4-6-14(15)25-2/h4-6,11,16,19H,3,7-10H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyBWZFKNABMTULKR-MRXNPFEDSA-N
XLogP2.08
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(7-methoxy-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126918
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 42652964
(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29136541
(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29140317
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
ethyl 2-(7-methoxy-1H-indol-3-yl)butanoate
CID 102584302
2-(7-methoxy-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42651675
2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid
CID 42654626
ethyl 7,7-bis(7-methoxy-1H-indol-3-yl)heptanoate
CID 66987125
(2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 39308962
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid (CID 29137217) is (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid is CCOC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3c(OC)cccc23)CC1.
What is the InChIKey of (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is BWZFKNABMTULKR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-3-26-18(24)21-9-7-20(8-10-21)16(17(22)23)13-11-19-15-12(13)5-4-6-14(15)25-2/h4-6,11,16,19H,3,7-10H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid?
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid has a molecular weight of 361.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29137217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).