5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

C20H20IN3O5S — CID 10007487

IUPAC5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(I)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2)C1
InChIInChI=1S/C20H20IN3O5S/c21-13-6-7-17-16(10-13)19(18(23-17)20(22)25)30(26,27)24-8-9-28-15(11-24)12-29-14-4-2-1-3-5-14/h1-7,10,15,23H,8-9,11-12H2,(H2,22,25)/t15-/m0/s1
InChIKeyRHLCVZXMPSPSHQ-HNNXBMFYSA-N
MW541.37 g/mol
LogP2.34
Rot. Bonds6

About 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 10007487) has the molecular formula C20H20IN3O5S and a molecular weight of 541.37 g/mol. Its IUPAC name is 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
PubChem CID10007487
Molecular FormulaC20H20IN3O5S
Molecular Weight541.37 g/mol
Exact Mass541.02
IUPAC Name5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(I)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2)C1
InChIInChI=1S/C20H20IN3O5S/c21-13-6-7-17-16(10-13)19(18(23-17)20(22)25)30(26,27)24-8-9-28-15(11-24)12-29-14-4-2-1-3-5-14/h1-7,10,15,23H,8-9,11-12H2,(H2,22,25)/t15-/m0/s1
InChIKeyRHLCVZXMPSPSHQ-HNNXBMFYSA-N
XLogP2.34
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

L-756568
CID 9805998
(1H-Indol-2-yl)(4-(2-(4-methoxyphenoxy)ethyl)piperazin-1-yl)methanone
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(S)-2-Benzenesulfonylamino-3-{[5-(2-piperidin-4-yl-ethoxy)-1H-indole-2-carbonyl]-amino}-propionic acid
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[4-(2-ethoxyphenyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 455390
(R)-2-(4-Methoxy-benzenesulfonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid hydroxyamide
CID 10501217
(R)-2-(4-Phenoxy-benzenesulfonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid hydroxyamide
CID 10766518
1H-indol-2-yl-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methanone
CID 56361664
5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 70980801
5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 70981168
1H-indol-2-yl-[4-[2-(4-methoxyphenoxy)propyl]piperazin-1-yl]methanone
CID 72187662
N-[(4-Ethoxyphenyl)methyl]-1-methyl-5-(piperidine-1-sulfonyl)-1H-indole-2-carboxamide
CID 16030052
1H-indol-2-yl-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 27846916

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 10007487) is 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccc(I)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2)C1.
What is the InChIKey of 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The InChIKey is RHLCVZXMPSPSHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20IN3O5S/c21-13-6-7-17-16(10-13)19(18(23-17)20(22)25)30(26,27)24-8-9-28-15(11-24)12-29-14-4-2-1-3-5-14/h1-7,10,15,23H,8-9,11-12H2,(H2,22,25)/t15-/m0/s1.
What are the key properties of 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 541.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 10007487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).