5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

C₂₇H₂₇ClN₄O₆S — CID 118042150

About 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 118042150) has the molecular formula C₂₇H₂₇ClN₄O₆S and a molecular weight of 571.06 g/mol. Its IUPAC name is 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
• PubChem CID: 118042150
• Molecular Formula: C₂₇H₂₇ClN₄O₆S
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.13
• IUPAC Name: 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
• SMILES: Cc1cc(OC[C@@H]2CN(S(=O)(=O)c3c(C(N)=O)[nH]c4ccc(Cl)cc34)CCO2)ccc1-c1ccc(CO)nc1
• InChI: InChI=1S/C27H27ClN4O6S/c1-16-10-20(5-6-22(16)17-2-4-19(14-33)30-12-17)38-15-21-13-32(8-9-37-21)39(35,36)26-23-11-18(28)3-7-24(23)31-25(26)27(29)34/h2-7,10-12,21,31,33H,8-9,13-15H2,1H3,(H2,29,34)/t21-/m0/s1
• InChIKey: LVZMCCWKJWKYRD-NRFANRHFSA-N
• XLogP: 3.25
• TPSA: 147.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 118042150) is 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is Cc1cc(OC[C@@H]2CN(S(=O)(=O)c3c(C(N)=O)[nH]c4ccc(Cl)cc34)CCO2)ccc1-c1ccc(CO)nc1.

What is the InChIKey of 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?

The InChIKey is LVZMCCWKJWKYRD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27ClN4O6S/c1-16-10-20(5-6-22(16)17-2-4-19(14-33)30-12-17)38-15-21-13-32(8-9-37-21)39(35,36)26-23-11-18(28)3-7-24(23)31-25(26)27(29)34/h2-7,10-12,21,31,33H,8-9,13-15H2,1H3,(H2,29,34)/t21-/m0/s1.

What are the key properties of 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?

5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 571.06 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 118042150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118042150 — identifiers, structure, computed properties (public domain)

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