2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate

C26H23FN3O4S- — CID 153319411

IUPAC2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CCS(=O)[O-]
InChIInChI=1S/C26H24FN3O4S/c1-14(2)22-23(18-4-3-5-21-17(18)7-9-30(21)10-11-35(33)34)25(26(31)32)29-24(22)19-12-15(27)13-20-16(19)6-8-28-20/h3-9,12-14,28-29H,10-11H2,1-2H3,(H,31,32)(H,33,34)/p-1
InChIKeyBWXNEKMRMKJWKZ-UHFFFAOYSA-M
MW492.55 g/mol
LogP5.62
Rot. Bonds7

About 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate

2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate (PubChem CID 153319411) has the molecular formula C26H23FN3O4S- and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate.

Molecular Properties

Compound Name2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate
PubChem CID153319411
Molecular FormulaC26H23FN3O4S-
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CCS(=O)[O-]
InChIInChI=1S/C26H24FN3O4S/c1-14(2)22-23(18-4-3-5-21-17(18)7-9-30(21)10-11-35(33)34)25(26(31)32)29-24(22)19-12-15(27)13-20-16(19)6-8-28-20/h3-9,12-14,28-29H,10-11H2,1-2H3,(H,31,32)(H,33,34)/p-1
InChIKeyBWXNEKMRMKJWKZ-UHFFFAOYSA-M
XLogP5.62
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Chromopyrrolic acid
CID 11326613
Protodeoxyviolaceinate
CID 90657759
3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
CID 146350069
CID 146315785
CID 146315785
Lycogarubicacid methyl ester
CID 11338520
Lycogarubin C
CID 11037060
Chromopyrrolate
CID 45479433
7-fluoro-4-(1H-indol-4-ylamino)-1H-indole-2-carboxylic acid
CID 162669469
Protodeoxyviolaceinic acid
CID 90657760
3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 25172989
5-(1H-Indol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 135393200
5-(6-fluoro-1H-indol-4-yl)-3-(1H-indol-3-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146315755

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate?
The IUPAC name of 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate (CID 153319411) is 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate.
What is the SMILES notation for 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate?
The canonical SMILES for 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CCS(=O)[O-].
What is the InChIKey of 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate?
The InChIKey is BWXNEKMRMKJWKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24FN3O4S/c1-14(2)22-23(18-4-3-5-21-17(18)7-9-30(21)10-11-35(33)34)25(26(31)32)29-24(22)19-12-15(27)13-20-16(19)6-8-28-20/h3-9,12-14,28-29H,10-11H2,1-2H3,(H,31,32)(H,33,34)/p-1.
What are the key properties of 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate?
2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate has a molecular weight of 492.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-carboxy-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-3-yl]indol-1-yl]ethanesulfinate is sourced from PubChem (CID 153319411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).